GENERAL INFO
| Title: | /CCSD_T/Butylamine/Reactants/TBD TBD |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/143 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 7 H 13 N 3 |
| 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: | -436.106369903 | Eh |
| alpha-alpha | T2 = | 0.6431476215e-01 | E2 = | -0.1942379544e+00 |
| alpha-beta | T2 = | 0.3651111961e+00 | E2 = | -0.1150458291e+01 |
| beta-beta | T2 = | 0.6431476215e-01 | E2 = | -0.1942379544e+00 |
| ANorm | 0.1222186860e+01 | |||
| E2 | -0.1538934200e+01 | |||
| EUMP2 | -0.43764530410264e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -436.1063699 | Eh |
| MP2 | -437.6453041 | Eh |
| MP3 | -437.704995 | Eh |
| MP4D | -437.7416096 | Eh |
| MP4DQ | -437.7076149 | Eh |
| MP4SDQ | -437.7228495 | Eh |
| CCSD | -437.7214569 | Eh |
| CCSD(T) | -437.7863802 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2534 | -1.9315 | 1.3225 | 4.8550 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.8587 | -53.0393 | -62.8062 | 4.8068 | -1.2235 | 1.6317 |
Report data
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