Jump to
S2C1
Energy calculated at B1B95/6-311G*
| hartrees |
Energy at 0K | -327.396025 |
Energy at 298.15K | -327.394291 |
HF Energy | -327.396025 |
Nuclear repulsion energy | 25.916884 |
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 B1B95/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.515 |
C2 |
0.000 |
0.000 |
-1.201 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.346 |
|
|
|
2 |
C |
-0.346 |
|
|
|
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 |
1.539 |
1.539 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.009 |
0.000 |
0.000 |
y |
0.000 |
-20.399 |
0.000 |
z |
0.000 |
0.000 |
-19.920 |
|
Traceless |
| x | y | z |
x |
3.150 |
0.000 |
0.000 |
y |
0.000 |
-1.934 |
0.000 |
z |
0.000 |
0.000 |
-1.216 |
|
Polar |
3z2-r2 | -2.432 |
x2-y2 | 3.389 |
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 |
3.351 |
0.000 |
0.000 |
y |
0.000 |
5.161 |
0.000 |
z |
0.000 |
0.000 |
7.841 |
<r2> (average value of r
2) Å
2
<r2> |
24.290 |
(<r2>)1/2 |
4.929 |
Jump to
S1C1
Energy calculated at B1B95/6-311G*
| hartrees |
Energy at 0K | -327.353242 |
Energy at 298.15K | -327.351527 |
HF Energy | -327.353242 |
Nuclear repulsion energy | 27.127028 |
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 B1B95/6-311G*
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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.353 |
|
|
|
2 |
C |
-0.353 |
|
|
|
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 |
2.055 |
2.055 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.798 |
0.000 |
0.000 |
y |
0.000 |
-19.798 |
0.000 |
z |
0.000 |
0.000 |
-15.418 |
|
Traceless |
| x | y | z |
x |
-2.190 |
0.000 |
0.000 |
y |
0.000 |
-2.190 |
0.000 |
z |
0.000 |
0.000 |
4.380 |
|
Polar |
3z2-r2 | 8.759 |
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 |
11.027 |
0.000 |
0.000 |
y |
0.000 |
11.027 |
0.000 |
z |
0.000 |
0.000 |
7.749 |
<r2> (average value of r
2) Å
2
<r2> |
22.731 |
(<r2>)1/2 |
4.768 |