Jump to
S2C1
Energy calculated at mPW1PW91/cc-pVDZ
| hartrees |
Energy at 0K | -578.872700 |
Energy at 298.15K | -578.871369 |
Nuclear repulsion energy | 45.648188 |
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/cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.136 |
Si2 |
0.000 |
0.000 |
-1.136 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.2721 |
Si2 | 2.2721 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/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 |
-25.665 |
0.000 |
0.000 |
y |
0.000 |
-25.665 |
0.000 |
z |
0.000 |
0.000 |
-32.244 |
|
Traceless |
| x | y | z |
x |
3.289 |
0.000 |
0.000 |
y |
0.000 |
3.289 |
0.000 |
z |
0.000 |
0.000 |
-6.579 |
|
Polar |
3z2-r2 | -13.158 |
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 |
8.692 |
0.000 |
0.000 |
y |
0.000 |
8.692 |
0.000 |
z |
0.000 |
0.000 |
15.806 |
<r2> (average value of r
2) Å
2
<r2> |
49.315 |
(<r2>)1/2 |
7.022 |
Jump to
S1C1
Energy calculated at mPW1PW91/cc-pVDZ
| hartrees |
Energy at 0K | -578.825705 |
Energy at 298.15K | -578.824446 |
Nuclear repulsion energy | 50.171986 |
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/cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.034 |
Si2 |
0.000 |
0.000 |
-1.034 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.0673 |
Si2 | 2.0673 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/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 |
-29.390 |
0.000 |
0.000 |
y |
0.000 |
-29.390 |
0.000 |
z |
0.000 |
0.000 |
-17.006 |
|
Traceless |
| x | y | z |
x |
-6.192 |
0.000 |
0.000 |
y |
0.000 |
-6.192 |
0.000 |
z |
0.000 |
0.000 |
12.384 |
|
Polar |
3z2-r2 | 24.768 |
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 |
-5.250 |
0.000 |
0.000 |
y |
0.000 |
-5.250 |
0.000 |
z |
0.000 |
0.000 |
13.789 |
<r2> (average value of r
2) Å
2
<r2> |
45.693 |
(<r2>)1/2 |
6.760 |