Jump to
S2C1
Energy calculated at B3LYP/6-311G*
| hartrees |
Energy at 0K | -4803.111800 |
Energy at 298.15K | |
HF Energy | -4803.111800 |
Nuclear repulsion energy | 278.013420 |
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/6-311G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
1.100 |
Se2 |
0.000 |
0.000 |
-1.100 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.2004 |
Se2 | 2.2004 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.000 |
|
|
|
2 |
Se |
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 |
-36.904 |
0.000 |
0.000 |
y |
0.000 |
-36.904 |
0.000 |
z |
0.000 |
0.000 |
-33.560 |
|
Traceless |
| x | y | z |
x |
-1.672 |
0.000 |
0.000 |
y |
0.000 |
-1.672 |
0.000 |
z |
0.000 |
0.000 |
3.344 |
|
Polar |
3z2-r2 | 6.689 |
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 |
3.793 |
0.000 |
0.000 |
y |
0.000 |
3.793 |
0.000 |
z |
0.000 |
0.000 |
11.450 |
<r2> (average value of r
2) Å
2
<r2> |
104.660 |
(<r2>)1/2 |
10.230 |
Jump to
S1C1
Energy calculated at B3LYP/6-311G*
| hartrees |
Energy at 0K | -4803.079300 |
Energy at 298.15K | -4803.075286 |
Nuclear repulsion energy | 277.760981 |
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/6-311G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
1.101 |
Se2 |
0.000 |
0.000 |
-1.101 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.2024 |
Se2 | 2.2024 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.000 |
|
|
|
2 |
Se |
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 |
-40.192 |
0.000 |
0.000 |
y |
0.000 |
-33.907 |
0.000 |
z |
0.000 |
0.000 |
-33.701 |
|
Traceless |
| x | y | z |
x |
-6.388 |
0.000 |
0.000 |
y |
0.000 |
3.040 |
0.000 |
z |
0.000 |
0.000 |
3.348 |
|
Polar |
3z2-r2 | 6.697 |
x2-y2 | -6.285 |
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 |
3.975 |
0.000 |
0.000 |
y |
0.000 |
3.625 |
0.000 |
z |
0.000 |
0.000 |
10.661 |
<r2> (average value of r
2) Å
2
<r2> |
104.900 |
(<r2>)1/2 |
10.242 |