Jump to
S2C1
S3C1
Energy calculated at TPSSh/6-31+G**
| hartrees |
Energy at 0K | -75.894909 |
Energy at 298.15K | -75.891882 |
HF Energy | -75.894909 |
Nuclear repulsion energy | 15.113358 |
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 TPSSh/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.630 |
C2 |
0.000 |
0.000 |
-0.630 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at TPSSh/6-31+G**
| hartrees |
Energy at 0K | -75.930940 |
Energy at 298.15K | -75.927911 |
HF Energy | -75.930940 |
Nuclear repulsion energy | 14.476274 |
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 TPSSh/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.658 |
C2 |
0.000 |
0.000 |
-0.658 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.000 |
|
|
|
2 |
C |
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.800 |
0.000 |
0.000 |
y |
0.000 |
5.708 |
0.000 |
z |
0.000 |
0.000 |
6.471 |
<r2> (average value of r
2) Å
2
<r2> |
12.623 |
(<r2>)1/2 |
3.553 |
Jump to
S1C1
S2C1
Energy calculated at TPSSh/6-31+G**
| hartrees |
Energy at 0K | -75.930940 |
Energy at 298.15K | -75.927911 |
HF Energy | -75.930940 |
Nuclear repulsion energy | 14.475635 |
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 TPSSh/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.658 |
C2 |
0.000 |
0.000 |
-0.658 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.000 |
|
|
|
2 |
C |
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.800 |
0.000 |
0.000 |
y |
0.000 |
5.710 |
0.000 |
z |
0.000 |
0.000 |
6.471 |
<r2> (average value of r
2) Å
2
<r2> |
12.623 |
(<r2>)1/2 |
3.553 |