GENERAL INFO
| Title: | nitromethane_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488918 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | CH3NO2 |
| Calculation type: | Single point Minimum |
| Method(s): | U-DFT (pbeh-3c, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.485585 |
| C1 | H2 | 1.086659 |
| C1 | H3 | 1.086904 |
| C1 | H4 | 1.084363 |
| N5 | O6 | 1.204987 |
| N5 | O7 | 1.203892 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.651751 | 28.639912 | -0.011839 |
| y | -0.022834 | 0.028660 | 0.005826 |
| z | -358.311162 | 359.723131 | 1.411969 |
| μ [Debye] | 3.5890 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 31.251005 | -46.983061 | -15.732056 |
| yy | 71.505812 | -90.842362 | -19.336550 |
| zz | 4108.882998 | -4156.549155 | -47.666157 |
| xy | -0.147762 | 0.152191 | 0.004429 |
| xz | 320.096404 | -321.231798 | -1.135394 |
| yz | -0.465802 | 0.376411 | -0.089391 |
| 1/3 trace | -27.578254 |
| Anisotropy | 30.357277 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 16 |
| Occupied orbitals beta | 16 |
| Secondary orbitals alpha | 50 |
| Secondary orbitals beta | 50 |
| Number of basis functions | 66 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbeh-3c | -244.4903318941 | Eh |
| Empirical dispersive energy correction | 0.013508591 | |
| Zero point vibrational energy | 0.0516092129 | Eh |
| Thermal correction to Gibbs Free Energy | 0.0237288115 | Eh |
| Thermal correction to Energy | 0.0559245810 | Eh |
| Thermal correction to Enthalpy | 0.0568729717 | Eh |
| Gibbs energy | -244.4666030826 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
Selected frequency :
Report data
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