GENERAL INFO
| Title: | /B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-M-cis_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/275856 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Serapian, Stefano A. |
| Formula: | C66H72N8 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2996.50973392 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2996.5097339 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0219 | -0.0157 | 0.0078 | 0.0280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -381.0644 | -406.8342 | -406.7666 | 6.0234 | 6.3912 | 1.3150 |
Report data
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