Jump to
S2C1
S3C1
Energy calculated at HSEh1PBE/TZVP
| hartrees |
Energy at 0K | -49.346646 |
Energy at 298.15K | -49.344224 |
HF Energy | -49.346646 |
Nuclear repulsion energy | 8.200570 |
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 HSEh1PBE/TZVP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.807 |
B2 |
0.000 |
0.000 |
-0.807 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP
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 |
-13.392 |
0.000 |
0.000 |
y |
0.000 |
-13.392 |
0.000 |
z |
0.000 |
0.000 |
-12.482 |
|
Traceless |
| x | y | z |
x |
-0.455 |
0.000 |
0.000 |
y |
0.000 |
-0.455 |
0.000 |
z |
0.000 |
0.000 |
0.911 |
|
Polar |
3z2-r2 | 1.821 |
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 |
12.017 |
0.000 |
0.000 |
y |
0.000 |
12.017 |
0.000 |
z |
0.000 |
0.000 |
9.782 |
<r2> (average value of r
2) Å
2
<r2> |
14.681 |
(<r2>)1/2 |
3.832 |
Jump to
S1C1
S3C1
Energy calculated at HSEh1PBE/TZVP
| hartrees |
Energy at 0K | -49.306890 |
Energy at 298.15K | -49.304459 |
HF Energy | -49.306890 |
Nuclear repulsion energy | 8.064921 |
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 HSEh1PBE/TZVP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.820 |
B2 |
0.000 |
0.000 |
-0.820 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP
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 |
-10.656 |
0.000 |
0.000 |
y |
0.000 |
-16.948 |
0.000 |
z |
0.000 |
0.000 |
-12.449 |
|
Traceless |
| x | y | z |
x |
4.042 |
0.000 |
0.000 |
y |
0.000 |
-5.395 |
0.000 |
z |
0.000 |
0.000 |
1.353 |
|
Polar |
3z2-r2 | 2.706 |
x2-y2 | 6.292 |
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 |
3.257 |
0.000 |
0.000 |
y |
0.000 |
18.639 |
0.000 |
z |
0.000 |
0.000 |
9.987 |
<r2> (average value of r
2) Å
2
<r2> |
15.066 |
(<r2>)1/2 |
3.881 |
Jump to
S1C1
S2C1
Energy calculated at HSEh1PBE/TZVP
| hartrees |
Energy at 0K | -49.364596 |
Energy at 298.15K | -49.362204 |
HF Energy | -49.364596 |
Nuclear repulsion energy | 8.709895 |
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 HSEh1PBE/TZVP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.759 |
B2 |
0.000 |
0.000 |
-0.759 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP
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 |
-12.649 |
0.000 |
0.000 |
y |
0.000 |
-12.649 |
0.000 |
z |
0.000 |
0.000 |
-12.836 |
|
Traceless |
| x | y | z |
x |
0.093 |
0.000 |
0.000 |
y |
0.000 |
0.093 |
0.000 |
z |
0.000 |
0.000 |
-0.187 |
|
Polar |
3z2-r2 | -0.374 |
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 |
2.863 |
0.000 |
0.000 |
y |
0.000 |
2.863 |
0.000 |
z |
0.000 |
0.000 |
6.081 |
<r2> (average value of r
2) Å
2
<r2> |
13.707 |
(<r2>)1/2 |
3.702 |