Jump to
S2C1
Energy calculated at mPW1PW91/6-31G*
| hartrees |
Energy at 0K | -2112.982468 |
Energy at 298.15K | |
HF Energy | -2112.982468 |
Nuclear repulsion energy | 56.530555 |
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 mPW1PW91/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ge1 |
0.000 |
0.000 |
0.284 |
C2 |
0.000 |
0.000 |
-1.514 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.125 |
|
|
|
2 |
C |
-0.125 |
|
|
|
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 |
1.493 |
1.493 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.614 |
0.000 |
0.000 |
y |
0.000 |
-21.010 |
0.000 |
z |
0.000 |
0.000 |
-24.170 |
|
Traceless |
| x | y | z |
x |
-2.024 |
0.000 |
0.000 |
y |
0.000 |
3.382 |
0.000 |
z |
0.000 |
0.000 |
-1.358 |
|
Polar |
3z2-r2 | -2.716 |
x2-y2 | -3.604 |
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 |
6.198 |
0.000 |
0.000 |
y |
0.000 |
3.783 |
0.000 |
z |
0.000 |
0.000 |
7.936 |
<r2> (average value of r
2) Å
2
<r2> |
30.852 |
(<r2>)1/2 |
5.554 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31G*
| hartrees |
Energy at 0K | -2112.933805 |
Energy at 298.15K | -2112.932604 |
HF Energy | -2112.933805 |
Nuclear repulsion energy | 59.295697 |
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 mPW1PW91/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ge1 |
0.000 |
0.000 |
0.271 |
C2 |
0.000 |
0.000 |
-1.443 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.101 |
|
|
|
2 |
C |
-0.101 |
|
|
|
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 |
2.110 |
2.110 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.021 |
0.000 |
0.000 |
y |
0.000 |
-24.021 |
0.000 |
z |
0.000 |
0.000 |
-19.870 |
|
Traceless |
| x | y | z |
x |
-2.075 |
0.000 |
0.000 |
y |
0.000 |
-2.075 |
0.000 |
z |
0.000 |
0.000 |
4.151 |
|
Polar |
3z2-r2 | 8.301 |
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 |
6.198 |
0.000 |
0.000 |
y |
0.000 |
3.783 |
0.000 |
z |
0.000 |
0.000 |
7.936 |
<r2> (average value of r
2) Å
2
<r2> |
28.973 |
(<r2>)1/2 |
5.383 |