GENERAL INFO
| Title: | /water/complexes aq-nhccro3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14468 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 4 Cr 1 N 2 O 3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -538.991366106 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -538.9913661 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.5941 | -0.3116 | 0.0006 | 12.5979 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.7582 | -53.9223 | -70.5542 | -0.8408 | -0.0001 | -0.0004 |
Report data
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