GENERAL INFO
| Title: | /CCSD_T/Butylamine/Uncatalyzed/Product Product |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/147 |
| 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): | ccsd nosymm |
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: | -592.076424963 | Eh |
| alpha-alpha | T2 = | 0.7505855510e-01 | E2 = | -0.2446169763e+00 |
| alpha-beta | T2 = | 0.4373896863e+00 | E2 = | -0.1468086748e+01 |
| beta-beta | T2 = | 0.7505855510e-01 | E2 = | -0.2446169763e+00 |
| ANorm | 0.1259963014e+01 | |||
| E2 | -0.1957320701e+01 | |||
| EUMP2 | -0.59403374566419e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -592.076425 | Eh |
| MP2 | -594.0337457 | Eh |
| MP3 | -594.1042695 | Eh |
| MP4D | -594.1489023 | Eh |
| MP4DQ | -594.1116212 | Eh |
| MP4SDQ | -594.1323886 | Eh |
| CCSD | -594.1298377 | Eh |
| CCSD(T) | -594.2039042 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6870 | 1.0099 | 5.2172 | 5.9548 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.3770 | -62.7139 | -74.3537 | -11.9511 | 4.3979 | 12.2340 |
Report data
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