GENERAL INFO
| Title: | /CCSD_T/Butylamine/Uncatalyzed/TS TS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/145 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 8 H 17 N 1 O 3 |
| Calculation type: | Single point Structure |
| Method(s): | RCCSD |
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 | SMD-Coulomb. |
| Solvent | ButylAmine |
| Eps= 4.617800 | |
| Eps(inf)= 1.968690 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -591.975684174 | Eh |
| alpha-alpha | T2 = | 0.7806510205e-01 | E2 = | -0.2497085969e+00 |
| alpha-beta | T2 = | 0.4499369861e+00 | E2 = | -0.1486105607e+01 |
| beta-beta | T2 = | 0.7806510205e-01 | E2 = | -0.2497085969e+00 |
| ANorm | 0.1267307062e+01 | |||
| E2 | -0.1985522801e+01 | |||
| EUMP2 | -0.59396120697461e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -591.9756842 | Eh |
| MP2 | -593.961207 | Eh |
| MP3 | -594.0216984 | Eh |
| MP4D | -594.0693959 | Eh |
| MP4DQ | -594.029969 | Eh |
| MP4SDQ | -594.0550277 | Eh |
| CCSD | -594.0505378 | Eh |
| CCSD(T) | -594.1302429 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7425 | -4.8271 | -5.8976 | 7.8178 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -66.9749 | -74.8806 | -77.9859 | -0.0722 | 3.8230 | 7.9854 |
Report data
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