Jump to
S2C1
Energy calculated at BLYP/6-31+G**
| hartrees |
Energy at 0K | -4798.832110 |
Energy at 298.15K | |
HF Energy | -4798.832110 |
Nuclear repulsion energy | 274.887296 |
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 BLYP/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
1.113 |
Se2 |
0.000 |
0.000 |
-1.113 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.2254 |
Se2 | 2.2254 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G**
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 |
-37.280 |
0.000 |
0.000 |
y |
0.000 |
-37.280 |
0.000 |
z |
0.000 |
0.000 |
-34.096 |
|
Traceless |
| x | y | z |
x |
-1.592 |
0.000 |
0.000 |
y |
0.000 |
-1.592 |
0.000 |
z |
0.000 |
0.000 |
3.185 |
|
Polar |
3z2-r2 | 6.369 |
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 |
4.815 |
0.000 |
0.000 |
y |
0.000 |
4.815 |
0.000 |
z |
0.000 |
0.000 |
11.919 |
<r2> (average value of r
2) Å
2
<r2> |
106.811 |
(<r2>)1/2 |
10.335 |
Jump to
S1C1
Energy calculated at BLYP/6-31+G**
| hartrees |
Energy at 0K | -4798.801116 |
Energy at 298.15K | -4798.797084 |
Nuclear repulsion energy | 274.576646 |
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 BLYP/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
1.114 |
Se2 |
0.000 |
0.000 |
-1.114 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.2279 |
Se2 | 2.2279 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G**
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 |
-40.801 |
0.000 |
0.000 |
y |
0.000 |
-34.228 |
0.000 |
z |
0.000 |
0.000 |
-34.384 |
|
Traceless |
| x | y | z |
x |
-6.495 |
0.000 |
0.000 |
y |
0.000 |
3.365 |
0.000 |
z |
0.000 |
0.000 |
3.131 |
|
Polar |
3z2-r2 | 6.262 |
x2-y2 | -6.573 |
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 |
5.756 |
0.000 |
0.000 |
y |
0.000 |
4.170 |
0.000 |
z |
0.000 |
0.000 |
11.255 |
<r2> (average value of r
2) Å
2
<r2> |
107.159 |
(<r2>)1/2 |
10.352 |