Jump to
S2C1
Energy calculated at BLYP/3-21G*
| hartrees |
Energy at 0K | -2104.907739 |
Energy at 298.15K | |
HF Energy | -2104.907739 |
Nuclear repulsion energy | 54.846814 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ge1 |
0.000 |
0.000 |
0.292 |
C2 |
0.000 |
0.000 |
-1.560 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.165 |
|
|
|
2 |
C |
-0.165 |
|
|
|
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 |
1.479 |
1.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.835 |
0.000 |
0.000 |
y |
0.000 |
-21.415 |
0.000 |
z |
0.000 |
0.000 |
-24.398 |
|
Traceless |
| x | y | z |
x |
-1.929 |
0.000 |
0.000 |
y |
0.000 |
3.201 |
0.000 |
z |
0.000 |
0.000 |
-1.273 |
|
Polar |
3z2-r2 | -2.545 |
x2-y2 | -3.420 |
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 |
5.961 |
0.000 |
0.000 |
y |
0.000 |
3.499 |
0.000 |
z |
0.000 |
0.000 |
7.506 |
<r2> (average value of r
2) Å
2
<r2> |
32.047 |
(<r2>)1/2 |
5.661 |
Jump to
S1C1
Energy calculated at BLYP/3-21G*
| hartrees |
Energy at 0K | -2104.871029 |
Energy at 298.15K | -2104.869801 |
HF Energy | -2104.871029 |
Nuclear repulsion energy | 57.883557 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ge1 |
0.000 |
0.000 |
0.277 |
C2 |
0.000 |
0.000 |
-1.478 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.133 |
|
|
|
2 |
C |
-0.133 |
|
|
|
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 |
1.896 |
1.896 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.219 |
0.000 |
0.000 |
y |
0.000 |
-24.219 |
0.000 |
z |
0.000 |
0.000 |
-20.279 |
|
Traceless |
| x | y | z |
x |
-1.970 |
0.000 |
0.000 |
y |
0.000 |
-1.970 |
0.000 |
z |
0.000 |
0.000 |
3.940 |
|
Polar |
3z2-r2 | 7.880 |
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 |
5.961 |
0.000 |
0.000 |
y |
0.000 |
3.499 |
0.000 |
z |
0.000 |
0.000 |
7.506 |
<r2> (average value of r
2) Å
2
<r2> |
29.874 |
(<r2>)1/2 |
5.466 |