Jump to
S2C1
Energy calculated at PBEPBE/aug-cc-pVQZ
| hartrees |
Energy at 0K | -327.203755 |
Energy at 298.15K | -327.202015 |
HF Energy | -327.203755 |
Nuclear repulsion energy | 25.716926 |
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 PBEPBE/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.519 |
C2 |
0.000 |
0.000 |
-1.210 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.637 |
|
|
|
2 |
C |
-0.637 |
|
|
|
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 |
1.705 |
1.705 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.682 |
0.000 |
0.000 |
y |
0.000 |
-17.479 |
0.000 |
z |
0.000 |
0.000 |
-19.860 |
|
Traceless |
| x | y | z |
x |
-2.012 |
0.000 |
0.000 |
y |
0.000 |
2.792 |
0.000 |
z |
0.000 |
0.000 |
-0.779 |
|
Polar |
3z2-r2 | -1.558 |
x2-y2 | -3.203 |
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 |
7.752 |
0.000 |
0.000 |
y |
0.000 |
5.181 |
0.000 |
z |
0.000 |
0.000 |
9.015 |
<r2> (average value of r
2) Å
2
<r2> |
24.628 |
(<r2>)1/2 |
4.963 |
Jump to
S1C1
Energy calculated at PBEPBE/aug-cc-pVQZ
| hartrees |
Energy at 0K | -327.168072 |
Energy at 298.15K | -327.166352 |
HF Energy | -327.168072 |
Nuclear repulsion energy | 26.939762 |
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 PBEPBE/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.495 |
C2 |
0.000 |
0.000 |
-1.155 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.683 |
|
|
|
2 |
C |
-0.683 |
|
|
|
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 |
2.217 |
2.217 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.140 |
0.000 |
0.000 |
y |
0.000 |
-20.140 |
0.000 |
z |
0.000 |
0.000 |
-15.456 |
|
Traceless |
| x | y | z |
x |
-2.342 |
0.000 |
0.000 |
y |
0.000 |
-2.342 |
0.000 |
z |
0.000 |
0.000 |
4.683 |
|
Polar |
3z2-r2 | 9.367 |
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 |
7.752 |
0.000 |
0.000 |
y |
0.000 |
5.181 |
0.000 |
z |
0.000 |
0.000 |
9.015 |
<r2> (average value of r
2) Å
2
<r2> |
23.039 |
(<r2>)1/2 |
4.800 |