Jump to
S2C1
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -9.067120 |
Energy at 298.15K | -9.065337 |
HF Energy | -9.067120 |
Nuclear repulsion energy | 4.751089 |
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/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.535 |
C2 |
0.000 |
0.000 |
-1.247 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.195 |
|
|
|
2 |
C |
-0.195 |
|
|
|
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 |
0.570 |
0.570 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.742 |
0.000 |
0.000 |
y |
0.000 |
-20.094 |
0.000 |
z |
0.000 |
0.000 |
-19.430 |
|
Traceless |
| x | y | z |
x |
4.020 |
0.000 |
0.000 |
y |
0.000 |
-2.508 |
0.000 |
z |
0.000 |
0.000 |
-1.512 |
|
Polar |
3z2-r2 | -3.024 |
x2-y2 | 4.352 |
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 |
3.812 |
0.000 |
0.000 |
y |
0.000 |
4.686 |
0.000 |
z |
0.000 |
0.000 |
7.422 |
<r2> (average value of r
2) Å
2
<r2> |
18.874 |
(<r2>)1/2 |
4.344 |
Jump to
S1C1
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -8.955111 |
Energy at 298.15K | -8.953396 |
HF Energy | -8.955111 |
Nuclear repulsion energy | 5.165146 |
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/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.492 |
C2 |
0.000 |
0.000 |
-1.147 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.305 |
|
|
|
2 |
C |
-0.305 |
|
|
|
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 |
1.900 |
1.900 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.903 |
0.000 |
0.000 |
y |
0.000 |
-18.903 |
0.000 |
z |
0.000 |
0.000 |
-14.310 |
|
Traceless |
| x | y | z |
x |
-2.297 |
0.000 |
0.000 |
y |
0.000 |
-2.297 |
0.000 |
z |
0.000 |
0.000 |
4.593 |
|
Polar |
3z2-r2 | 9.186 |
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 |
-0.905 |
0.000 |
0.000 |
y |
0.000 |
-0.905 |
0.000 |
z |
0.000 |
0.000 |
8.197 |
<r2> (average value of r
2) Å
2
<r2> |
17.084 |
(<r2>)1/2 |
4.133 |