Jump to
S2C1
Energy calculated at HF/6-31G
| hartrees |
Energy at 0K | -577.683926 |
Energy at 298.15K | -577.682592 |
Nuclear repulsion energy | 44.868134 |
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/6-31G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.156 |
Si2 |
0.000 |
0.000 |
-1.156 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.3116 |
Si2 | 2.3116 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.000 |
|
|
|
2 |
Si |
0.000 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.852 |
0.000 |
0.000 |
y |
0.000 |
-26.852 |
0.000 |
z |
0.000 |
0.000 |
-37.391 |
|
Traceless |
| x | y | z |
x |
5.270 |
0.000 |
0.000 |
y |
0.000 |
5.270 |
0.000 |
z |
0.000 |
0.000 |
-10.539 |
|
Polar |
3z2-r2 | -21.078 |
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 |
17.095 |
0.000 |
0.000 |
y |
0.000 |
17.095 |
0.000 |
z |
0.000 |
0.000 |
20.176 |
<r2> (average value of r
2) Å
2
<r2> |
52.342 |
(<r2>)1/2 |
7.235 |
Jump to
S1C1
Energy calculated at HF/6-31G
| hartrees |
Energy at 0K | -577.606720 |
Energy at 298.15K | -577.605422 |
Nuclear repulsion energy | 48.568376 |
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/6-31G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.068 |
Si2 |
0.000 |
0.000 |
-1.068 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.1355 |
Si2 | 2.1355 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.000 |
|
|
|
2 |
Si |
0.000 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.282 |
0.000 |
0.000 |
y |
0.000 |
-31.282 |
0.000 |
z |
0.000 |
0.000 |
-19.066 |
|
Traceless |
| x | y | z |
x |
-6.108 |
0.000 |
0.000 |
y |
0.000 |
-6.108 |
0.000 |
z |
0.000 |
0.000 |
12.216 |
|
Polar |
3z2-r2 | 24.433 |
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 |
-2.646 |
0.000 |
0.000 |
y |
0.000 |
-2.646 |
0.000 |
z |
0.000 |
0.000 |
15.549 |
<r2> (average value of r
2) Å
2
<r2> |
48.918 |
(<r2>)1/2 |
6.994 |