Jump to
S2C1
Energy calculated at HF/6-31+G**
| hartrees |
Energy at 0K | -290.003734 |
Energy at 298.15K | -290.004372 |
HF Energy | -290.003734 |
Nuclear repulsion energy | 10.057075 |
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/6-31+G**
Point Group is C2v
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.395 |
|
|
|
2 |
H |
-0.198 |
|
|
|
3 |
H |
-0.198 |
|
|
|
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 |
-0.462 |
0.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.045 |
0.000 |
0.000 |
y |
0.000 |
-16.521 |
-0.023 |
z |
0.000 |
-0.023 |
-19.087 |
|
Traceless |
| x | y | z |
x |
5.759 |
0.000 |
0.000 |
y |
0.000 |
-0.955 |
-0.023 |
z |
0.000 |
-0.023 |
-4.804 |
|
Polar |
3z2-r2 | -9.607 |
x2-y2 | 4.476 |
xy | 0.000 |
xz | 0.000 |
yz | -0.023 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.221 |
0.000 |
0.000 |
y |
0.000 |
4.650 |
0.035 |
z |
0.000 |
0.035 |
4.184 |
<r2> (average value of r
2) Å
2
<r2> |
14.211 |
(<r2>)1/2 |
3.770 |
Jump to
S1C1
Energy calculated at HF/6-31+G**
| hartrees |
Energy at 0K | -289.996556 |
Energy at 298.15K | -289.997169 |
HF Energy | -289.996556 |
Nuclear repulsion energy | 10.281776 |
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/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.094 |
H2 |
0.000 |
1.262 |
-0.661 |
H3 |
0.000 |
-1.262 |
-0.661 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4711 | 1.4711 |
H2 | 1.4711 | | 2.5240 | H3 | 1.4711 | 2.5240 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.227 |
|
|
|
2 |
H |
-0.114 |
|
|
|
3 |
H |
-0.114 |
|
|
|
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 |
0.358 |
0.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.520 |
0.000 |
0.000 |
y |
0.000 |
-15.466 |
0.000 |
z |
0.000 |
0.000 |
-15.012 |
|
Traceless |
| x | y | z |
x |
-1.281 |
0.000 |
0.000 |
y |
0.000 |
0.300 |
0.000 |
z |
0.000 |
0.000 |
0.981 |
|
Polar |
3z2-r2 | 1.963 |
x2-y2 | -1.054 |
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 |
3.411 |
0.000 |
0.000 |
y |
0.000 |
3.972 |
0.000 |
z |
0.000 |
0.000 |
2.638 |
<r2> (average value of r
2) Å
2
<r2> |
13.970 |
(<r2>)1/2 |
3.738 |