GENERAL INFO
| Title: | /Methanol/Opt-freq MeOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320788 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | CH4O |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Methanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 243.01555051 | |
| COSMO surface volume: | 316.62764908 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -16.597945 | eV |
| Kinetic Energy | 27.423058 | eV |
| Coulomb (Steric+OrbInt) Energy | -14.039896 | eV |
| XC Energy | -26.540528 | eV |
| Solvation | -0.230426 | eV |
| Dispersion Energy | -0.050612 | eV |
| Total Bonding Energy | -30.036361 | eV |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.65816101 | 0.53557796 | 0.00000000 | 0.535578 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.60312727 | -2.53939107 | -0.00000000 | -0.54375141 | 0.00000000 | -1.05937585 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.344755 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 36.326531 | 19.070017 | 1.782127 | 57.172400 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 31.359699 | 33.137157 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 3.112448 | 9.073789 | |
| G (kJ.mol-1 // kcal.mol-1) | -2828.3 // -676 |
Timing
| Factor | |
|---|---|
| Cpu | 17.58113600 |
| System | 0.92202200 |
| Elapsed | 18.79514003 |
Input file
Report data
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