MOLECULAR INFO
| Charge / Multiplicity: |
0 1 |
JOB |
Energies
| Energy |
Value |
Units |
| SCF Done: |
-40.1985783587 |
Eh |
|
|
|
|
|
| alpha-alpha |
T2 = |
0.5715273911e-02 |
E2 = |
-0.1593530293e-01 |
| alpha-beta |
T2 = |
0.4459296127e-01 |
E2 = |
-0.1351390998e+00 |
| beta-beta |
T2 = |
0.5715273911e-02 |
E2 = |
-0.1593530293e-01 |
|
ANorm |
0.1027630045e+01 |
|
|
|
E2 |
-0.1670097057e+00 |
|
|
|
EUMP2 |
-0.40365588064343e+02 |
|
|
| Energy |
Value |
Units |
| HF |
-40.1985784 |
Eh |
| MP2 |
-40.3655881 |
Eh |
Dipole moment (Debye)
Dipole moment
| X |
Y |
Z |
Total |
| 0.0000 |
0.0000 |
0.0000 |
0.0000 |
Quadrupole moment
| XX |
YY |
ZZ |
XY |
XZ |
YZ |
| -8.3729 |
-8.3729 |
-8.3729 |
0.0000 |
0.0000 |
0.0000 |
Report data
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