GENERAL INFO
| Title: | /dispersion_interaction/pro-R Complex_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53657 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C37H36CuN2O5S |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2512.14964933 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2512.1496493 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.7521 | 42.1127 | -19.2512 | 50.3412 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.9759 | 185.7136 | -170.7684 | 146.1273 | -91.1886 | -166.0324 |
Report data
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