Jump to
S2C1
Energy calculated at LSDA/aug-cc-pVTZ
| hartrees |
Energy at 0K | -25.088176 |
Energy at 298.15K | -25.086949 |
HF Energy | -25.088176 |
Nuclear repulsion energy | 2.109911 |
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 LSDA/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.209 |
H2 |
0.000 |
0.000 |
-1.045 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.060 |
|
|
|
2 |
H |
-0.060 |
|
|
|
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 |
-1.525 |
1.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.909 |
0.000 |
0.000 |
y |
0.000 |
-6.909 |
0.000 |
z |
0.000 |
0.000 |
-10.469 |
|
Traceless |
| x | y | z |
x |
1.780 |
0.000 |
0.000 |
y |
0.000 |
1.780 |
0.000 |
z |
0.000 |
0.000 |
-3.561 |
|
Polar |
3z2-r2 | -7.121 |
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 |
3.444 |
0.000 |
0.000 |
y |
0.000 |
3.444 |
0.000 |
z |
0.000 |
0.000 |
3.912 |
<r2> (average value of r
2) Å
2
<r2> |
6.367 |
(<r2>)1/2 |
2.523 |
Jump to
S1C1
Energy calculated at LSDA/aug-cc-pVTZ
| hartrees |
Energy at 0K | -25.050717 |
Energy at 298.15K | -25.049490 |
HF Energy | -25.050717 |
Nuclear repulsion energy | 2.198532 |
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 LSDA/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.201 |
H2 |
0.000 |
0.000 |
-1.003 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.040 |
|
|
|
2 |
H |
0.040 |
|
|
|
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 |
-0.268 |
0.268 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.683 |
0.000 |
0.000 |
y |
0.000 |
-6.319 |
0.000 |
z |
0.000 |
0.000 |
-7.557 |
|
Traceless |
| x | y | z |
x |
-2.745 |
0.000 |
0.000 |
y |
0.000 |
2.301 |
0.000 |
z |
0.000 |
0.000 |
0.443 |
|
Polar |
3z2-r2 | 0.887 |
x2-y2 | -3.364 |
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 |
3.896 |
0.000 |
0.000 |
y |
0.000 |
2.958 |
0.000 |
z |
0.000 |
0.000 |
3.255 |
<r2> (average value of r
2) Å
2
<r2> |
6.112 |
(<r2>)1/2 |
2.472 |