Jump to
S2C1
Energy calculated at mPW1PW91/3-21G*
| hartrees |
Energy at 0K | -325.698023 |
Energy at 298.15K | -325.696287 |
HF Energy | -325.698023 |
Nuclear repulsion energy | 25.838636 |
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 mPW1PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.516 |
C2 |
0.000 |
0.000 |
-1.204 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.293 |
|
|
|
2 |
C |
-0.293 |
|
|
|
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 |
1.066 |
1.066 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.028 |
0.000 |
0.000 |
y |
0.000 |
-20.372 |
0.000 |
z |
0.000 |
0.000 |
-20.005 |
|
Traceless |
| x | y | z |
x |
3.160 |
0.000 |
0.000 |
y |
0.000 |
-1.855 |
0.000 |
z |
0.000 |
0.000 |
-1.305 |
|
Polar |
3z2-r2 | -2.611 |
x2-y2 | 3.343 |
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 |
3.331 |
0.000 |
0.000 |
y |
0.000 |
4.730 |
0.000 |
z |
0.000 |
0.000 |
7.167 |
<r2> (average value of r
2) Å
2
<r2> |
24.382 |
(<r2>)1/2 |
4.938 |
Jump to
S1C1
Energy calculated at mPW1PW91/3-21G*
| hartrees |
Energy at 0K | -325.650676 |
Energy at 298.15K | -325.648961 |
HF Energy | -325.650676 |
Nuclear repulsion energy | 27.057926 |
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 mPW1PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.493 |
C2 |
0.000 |
0.000 |
-1.150 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.266 |
|
|
|
2 |
C |
-0.266 |
|
|
|
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 |
1.770 |
1.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.762 |
0.000 |
0.000 |
y |
0.000 |
-19.762 |
0.000 |
z |
0.000 |
0.000 |
-15.617 |
|
Traceless |
| x | y | z |
x |
-2.072 |
0.000 |
0.000 |
y |
0.000 |
-2.072 |
0.000 |
z |
0.000 |
0.000 |
4.144 |
|
Polar |
3z2-r2 | 8.289 |
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 |
10.081 |
0.000 |
0.000 |
y |
0.000 |
10.081 |
0.000 |
z |
0.000 |
0.000 |
7.284 |
<r2> (average value of r
2) Å
2
<r2> |
22.815 |
(<r2>)1/2 |
4.776 |