Jump to
S2C1
Energy calculated at HF/cc-pVQZ
| hartrees |
Energy at 0K | -62.341846 |
Energy at 298.15K | -62.339395 |
HF Energy | -62.341846 |
Nuclear repulsion energy | 11.105724 |
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 HF/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.780 |
C2 |
0.000 |
0.000 |
0.650 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.187 |
|
|
|
2 |
C |
-0.187 |
|
|
|
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 |
-2.574 |
2.574 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.740 |
0.000 |
0.000 |
y |
0.000 |
-11.740 |
0.000 |
z |
0.000 |
0.000 |
-14.237 |
|
Traceless |
| x | y | z |
x |
1.248 |
0.000 |
0.000 |
y |
0.000 |
1.248 |
0.000 |
z |
0.000 |
0.000 |
-2.497 |
|
Polar |
3z2-r2 | -4.993 |
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 |
3.410 |
0.000 |
0.000 |
y |
0.000 |
3.410 |
0.000 |
z |
0.000 |
0.000 |
5.145 |
<r2> (average value of r
2) Å
2
<r2> |
13.425 |
(<r2>)1/2 |
3.664 |
Jump to
S1C1
Energy calculated at HF/cc-pVQZ
| hartrees |
Energy at 0K | -62.234698 |
Energy at 298.15K | -62.232208 |
Nuclear repulsion energy | 11.114884 |
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 HF/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.779 |
C2 |
0.000 |
0.000 |
0.649 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability