GENERAL INFO
| Title: | /Vanillin_benchmark Vanillin_(freq)_-_MP2-FC_6-311++G(2d,2p)_-_No_solvation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308209 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nicolaou, Michael |
| Formula: | C8H8O3 |
| Calculation type: | Single point Minimum |
| Method(s): | RMP2-FC |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -532.332172251 | Eh |
| Zero-point correction | 0.147220 | Eh |
| Thermal correction to Energy | 0.157246 | Eh |
| Thermal correction to Enthalpy | 0.158190 | Eh |
| Thermal correction to Gibbs Free Energy | 0.111849 | Eh |
| Sum of electronic and zero-point Energies | -533.992495 | Eh |
| Sum of electronic and thermal Energies | -533.982470 | Eh |
| Sum of electronic and thermal Enthalpies | -533.981526 | Eh |
| Sum of electronic and thermal Free Energies | -534.027867 | Eh |
| alpha-alpha | T2 = | 0.8049942292e-01 | E2 = | -0.2407753153e+00 |
| alpha-beta | T2 = | 0.4154901880e+00 | E2 = | -0.1325996115e+01 |
| beta-beta | T2 = | 0.8049942292e-01 | E2 = | -0.2407753153e+00 |
| ANorm | 0.1775662712e+01 | |||
| E2 | -0.1807546745e+01 | |||
| EUMP2 | -0.53413971899608e+03 |
IR spectrum
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