GENERAL INFO
| Title: | Dicationic_Conf1_IntA_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479175 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Potluri, Abhay |
| Formula: | C18H14BrN3OS |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3905.43202823 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3905.4320282 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.9935 | 1.2242 | 3.0802 | 5.1899 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.3395 | -74.4740 | -135.7739 | 15.7264 | -10.8405 | -6.3757 |
Report data
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