GENERAL INFO
| Title: | S-int3_c7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478593 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fernandez, Gilberto |
| Formula: | C36H44NO8PdNa |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2343.42819026 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2343.4281903 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7050 | 2.7597 | 5.9691 | 6.6138 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -263.6832 | -265.3692 | -285.5976 | -1.3684 | -20.8197 | -6.9871 |
Report data
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