GENERAL INFO
| Title: | int1_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114304 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C31H45NO3P2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2299.09126512 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2299.0912651 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.3979 | -0.1252 | -6.5433 | 8.4834 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -242.3158 | -254.6482 | -243.7736 | -3.8290 | -17.4121 | -10.2007 |
Report data
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