GENERAL INFO
| Title: | /cluster_C/deprotonated Int2_ener_opt_freq_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451319 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C7H18MgO19P3 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2931.93582701 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3052.0501 | -1404.4444 | -2882.2160 | 4426.5837 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -388210.6818 | -82641.7212 | -346299.2231 | -178361.1654 | -366222.5775 | -168698.3347 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2931.93582701 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3052.0501 | -1404.4444 | -2882.2160 | 4426.5837 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -388210.6821 | -82641.7213 | -346299.2239 | -178361.1656 | -366222.5780 | -168698.3350 |
Report data
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