GENERAL INFO
| Title: | 5-mem_NMR_Conf3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479201 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Morrow, Emma |
| Formula: | C19H22O2 |
| Calculation type: | Single point Structure |
| Method(s): | RmPW1PW91 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Chloroform |
| Eps= 4.711300 | |
| Eps(inf)= 2.090627 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -887.768783741 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -887.7687837 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.0920 | 0.1991 | -0.3766 | 4.1141 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.6481 | -122.8514 | -125.8102 | 4.5330 | 1.4140 | 0.1557 |
Report data
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