GENERAL INFO
| Title: | /CCSD_T/Butylamine/Reactants/Butylamine Bu-Amine |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/141 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 4 H 11 N 1 |
| Calculation type: | Single point Structure |
| Method(s): | RCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | ButylAmine |
| Eps= 4.617800 | |
| Eps(inf)= 1.968690 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -212.382774065 | Eh |
| alpha-alpha | T2 = | 0.3071602968e-01 | E2 = | -0.9187754183e-01 |
| alpha-beta | T2 = | 0.1959293511e+00 | E2 = | -0.6158314875e+00 |
| beta-beta | T2 = | 0.3071602968e-01 | E2 = | -0.9187754183e-01 |
| ANorm | 0.1121321279e+01 | |||
| E2 | -0.7995865712e+00 | |||
| EUMP2 | -0.21318236063612e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -212.3827741 | Eh |
| MP2 | -213.1823606 | Eh |
| MP3 | -213.2373786 | Eh |
| MP4D | -213.2564308 | Eh |
| MP4DQ | -213.2408895 | Eh |
| MP4SDQ | -213.2459513 | Eh |
| CCSD | -213.2463081 | Eh |
| CCSD(T) | -213.2743794 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0941 | 1.2225 | 0.5688 | 1.7364 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -33.5989 | -33.6455 | -33.7397 | -0.2482 | -0.7541 | -0.0642 |
Report data
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