Jump to
S2C1
Energy calculated at B3LYP/cc-pVDZ
| hartrees |
Energy at 0K | -578.886221 |
Energy at 298.15K | -578.884915 |
Nuclear repulsion energy | 47.630343 |
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 B3LYP/cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.089 |
Si2 |
0.000 |
0.000 |
-1.089 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.1776 |
Si2 | 2.1776 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ
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 |
-29.772 |
0.000 |
0.000 |
y |
0.000 |
-25.253 |
0.000 |
z |
0.000 |
0.000 |
-24.392 |
|
Traceless |
| x | y | z |
x |
-4.950 |
0.000 |
0.000 |
y |
0.000 |
1.830 |
0.000 |
z |
0.000 |
0.000 |
3.121 |
|
Polar |
3z2-r2 | 6.241 |
x2-y2 | -4.520 |
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 |
0.729 |
0.000 |
0.000 |
y |
0.000 |
5.039 |
0.000 |
z |
0.000 |
0.000 |
14.491 |
<r2> (average value of r
2) Å
2
<r2> |
49.729 |
(<r2>)1/2 |
7.052 |
Jump to
S1C1
Energy calculated at B3LYP/cc-pVDZ
| hartrees |
Energy at 0K | -578.848282 |
Energy at 298.15K | -578.847008 |
Nuclear repulsion energy | 49.850332 |
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 B3LYP/cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.040 |
Si2 |
0.000 |
0.000 |
-1.040 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.0806 |
Si2 | 2.0806 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ
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 |
-29.322 |
0.000 |
0.000 |
y |
0.000 |
-29.322 |
0.000 |
z |
0.000 |
0.000 |
-17.237 |
|
Traceless |
| x | y | z |
x |
-6.042 |
0.000 |
0.000 |
y |
0.000 |
-6.042 |
0.000 |
z |
0.000 |
0.000 |
12.085 |
|
Polar |
3z2-r2 | 24.170 |
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 |
-1.608 |
0.000 |
0.000 |
y |
0.000 |
-1.608 |
0.000 |
z |
0.000 |
0.000 |
13.608 |
<r2> (average value of r
2) Å
2
<r2> |
46.101 |
(<r2>)1/2 |
6.790 |