GENERAL INFO
| Title: | S-ts4prime_c1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478607 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fernandez, Gilberto |
| Formula: | C41H44NO8PdNa |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2533.78135447 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2533.7813545 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1247 | -3.1643 | 3.2677 | 5.0205 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -309.9702 | -287.5149 | -311.1557 | -12.2433 | 2.8442 | -3.4999 |
Report data
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