Jump to
S2C1
Energy calculated at PBEPBEultrafine/cc-pVTZ
| hartrees |
Energy at 0K | -327.196911 |
Energy at 298.15K | -327.195170 |
HF Energy | -327.196911 |
Nuclear repulsion energy | 25.636459 |
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 PBEPBEultrafine/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.520 |
C2 |
0.000 |
0.000 |
-1.214 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.182 |
|
|
|
2 |
C |
-0.182 |
|
|
|
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 |
1.612 |
1.612 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.325 |
0.000 |
0.000 |
y |
0.000 |
-20.518 |
0.000 |
z |
0.000 |
0.000 |
-19.740 |
|
Traceless |
| x | y | z |
x |
2.804 |
0.000 |
0.000 |
y |
0.000 |
-1.985 |
0.000 |
z |
0.000 |
0.000 |
-0.819 |
|
Polar |
3z2-r2 | -1.637 |
x2-y2 | 3.193 |
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 |
4.280 |
0.000 |
0.000 |
y |
0.000 |
6.383 |
0.000 |
z |
0.000 |
0.000 |
8.369 |
<r2> (average value of r
2) Å
2
<r2> |
24.615 |
(<r2>)1/2 |
4.961 |
Jump to
S1C1
Energy calculated at PBEPBEultrafine/cc-pVTZ
| hartrees |
Energy at 0K | -327.161164 |
Energy at 298.15K | -327.159443 |
HF Energy | -327.161164 |
Nuclear repulsion energy | 26.859186 |
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 PBEPBEultrafine/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.496 |
C2 |
0.000 |
0.000 |
-1.158 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.182 |
|
|
|
2 |
C |
-0.182 |
|
|
|
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 |
2.121 |
2.121 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.985 |
0.000 |
0.000 |
y |
0.000 |
-19.985 |
0.000 |
z |
0.000 |
0.000 |
-15.355 |
|
Traceless |
| x | y | z |
x |
-2.315 |
0.000 |
0.000 |
y |
0.000 |
-2.315 |
0.000 |
z |
0.000 |
0.000 |
4.629 |
|
Polar |
3z2-r2 | 9.259 |
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 |
4.280 |
0.000 |
0.000 |
y |
0.000 |
6.383 |
0.000 |
z |
0.000 |
0.000 |
8.369 |
<r2> (average value of r
2) Å
2
<r2> |
23.022 |
(<r2>)1/2 |
4.798 |