GENERAL INFO
| Title: | /Vanillin_benchmark Vanillin_(opt)_-_MP2_6-311++G(2d,2p)_-_No_solvation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308175 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nicolaou, Michael |
| Formula: | C8H8O3 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RMP2-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -532.332168796 | Eh |
| alpha-alpha | T2 = | 0.8049940371e-01 | E2 = | -0.2407753053e+00 |
| alpha-beta | T2 = | 0.4154901081e+00 | E2 = | -0.1325996132e+01 |
| beta-beta | T2 = | 0.8049940371e-01 | E2 = | -0.2407753053e+00 |
| ANorm | 0.1255583098e+01 | |||
| E2 | -0.1807546743e+01 | |||
| EUMP2 | -0.53413971553852e+03 |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1762 | -0.0941 | -0.0002 | 2.1782 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -71.1451 | -58.1696 | -66.7831 | 16.1818 | 0.0017 | -0.0026 |
Report data
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