Jump to
S2C1
Energy calculated at HF/aug-cc-pVTZ
| hartrees |
Energy at 0K | -326.645466 |
Energy at 298.15K | -326.643691 |
HF Energy | -326.645466 |
Nuclear repulsion energy | 25.189555 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.529 |
C2 |
0.000 |
0.000 |
-1.235 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.200 |
|
|
|
2 |
C |
-0.200 |
|
|
|
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 |
0.624 |
0.624 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.171 |
0.000 |
0.000 |
y |
0.000 |
-21.552 |
0.000 |
z |
0.000 |
0.000 |
-20.450 |
|
Traceless |
| x | y | z |
x |
3.830 |
0.000 |
0.000 |
y |
0.000 |
-2.742 |
0.000 |
z |
0.000 |
0.000 |
-1.089 |
|
Polar |
3z2-r2 | -2.177 |
x2-y2 | 4.381 |
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 |
5.213 |
0.000 |
0.000 |
y |
0.000 |
6.389 |
0.000 |
z |
0.000 |
0.000 |
8.187 |
<r2> (average value of r
2) Å
2
<r2> |
25.398 |
(<r2>)1/2 |
5.040 |
Jump to
S1C1
Energy calculated at HF/aug-cc-pVTZ
| hartrees |
Energy at 0K | -326.535022 |
Energy at 298.15K | -326.533310 |
HF Energy | -326.535022 |
Nuclear repulsion energy | 27.299019 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.488 |
C2 |
0.000 |
0.000 |
-1.140 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.276 |
|
|
|
2 |
C |
-0.276 |
|
|
|
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 |
1.925 |
1.925 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.368 |
0.000 |
0.000 |
y |
0.000 |
-20.368 |
0.000 |
z |
0.000 |
0.000 |
-15.571 |
|
Traceless |
| x | y | z |
x |
-2.399 |
0.000 |
0.000 |
y |
0.000 |
-2.399 |
0.000 |
z |
0.000 |
0.000 |
4.798 |
|
Polar |
3z2-r2 | 9.595 |
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 |
1.308 |
0.000 |
0.000 |
y |
0.000 |
1.308 |
0.000 |
z |
0.000 |
0.000 |
8.488 |
<r2> (average value of r
2) Å
2
<r2> |
22.858 |
(<r2>)1/2 |
4.781 |