Jump to
S2C1
S3C1
Energy calculated at PBE1PBE/6-31G**
| hartrees |
Energy at 0K | -49.327792 |
Energy at 298.15K | -49.325370 |
HF Energy | -49.327792 |
Nuclear repulsion energy | 8.181279 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at PBE1PBE/6-31G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.809 |
B2 |
0.000 |
0.000 |
-0.809 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.000 |
|
|
|
2 |
B |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.645 |
0.000 |
0.000 |
y |
0.000 |
-12.645 |
0.000 |
z |
0.000 |
0.000 |
-11.964 |
|
Traceless |
| x | y | z |
x |
-0.340 |
0.000 |
0.000 |
y |
0.000 |
-0.340 |
0.000 |
z |
0.000 |
0.000 |
0.681 |
|
Polar |
3z2-r2 | 1.362 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.706 |
0.000 |
0.000 |
y |
0.000 |
7.706 |
0.000 |
z |
0.000 |
0.000 |
8.269 |
<r2> (average value of r
2) Å
2
<r2> |
14.293 |
(<r2>)1/2 |
3.781 |
Jump to
S1C1
S3C1
Energy calculated at PBE1PBE/6-31G**
| hartrees |
Energy at 0K | -49.286465 |
Energy at 298.15K | -49.284035 |
HF Energy | -49.286465 |
Nuclear repulsion energy | 8.053121 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at PBE1PBE/6-31G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.821 |
B2 |
0.000 |
0.000 |
-0.821 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.000 |
|
|
|
2 |
B |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.003 |
0.000 |
0.000 |
y |
0.000 |
-15.600 |
0.000 |
z |
0.000 |
0.000 |
-11.880 |
|
Traceless |
| x | y | z |
x |
3.737 |
0.000 |
0.000 |
y |
0.000 |
-4.658 |
0.000 |
z |
0.000 |
0.000 |
0.921 |
|
Polar |
3z2-r2 | 1.842 |
x2-y2 | 5.597 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.895 |
0.000 |
0.000 |
y |
0.000 |
11.001 |
0.000 |
z |
0.000 |
0.000 |
8.397 |
<r2> (average value of r
2) Å
2
<r2> |
14.551 |
(<r2>)1/2 |
3.815 |
Jump to
S1C1
S2C1
Energy calculated at PBE1PBE/6-31G**
| hartrees |
Energy at 0K | -49.344666 |
Energy at 298.15K | -49.342273 |
HF Energy | -49.344666 |
Nuclear repulsion energy | 8.677398 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at PBE1PBE/6-31G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.762 |
B2 |
0.000 |
0.000 |
-0.762 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.000 |
|
|
|
2 |
B |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.936 |
0.000 |
0.000 |
y |
0.000 |
-11.936 |
0.000 |
z |
0.000 |
0.000 |
-12.156 |
|
Traceless |
| x | y | z |
x |
0.110 |
0.000 |
0.000 |
y |
0.000 |
0.110 |
0.000 |
z |
0.000 |
0.000 |
-0.220 |
|
Polar |
3z2-r2 | -0.441 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.145 |
0.000 |
0.000 |
y |
0.000 |
2.145 |
0.000 |
z |
0.000 |
0.000 |
5.151 |
<r2> (average value of r
2) Å
2
<r2> |
13.311 |
(<r2>)1/2 |
3.648 |