GENERAL INFO
| Title: | PhNCO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193973 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | C7H5NO |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBEc revPBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -80.7158 | eV |
| Kinetic Energy | 32.2444 | eV |
| Coulomb (Steric+OrbInt) Energy | 23.9546 | eV |
| XC Energy | -72.8099 | eV |
| Dispersion Energy | -0.9999 | eV |
| Total Bonding Energy | -98.3265 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000003093 |
| Orthogonalized Fragments: | 0.00021923265513 |
| SCF: | 0.00061179385805 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.65168165 | -2.50566773 | -0.00000000 | 7.35547197 | 0.00000000 | -1.70379032 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.716902 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.238 | 28.766 | 16.738 | 85.741 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 65.447 | 67.224 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 21.317 | 27.279 | |
| G (kJ.mol-1 // kcal.mol-1) | -9310.3 // -2225.2 |
Timing
| Factor | |
|---|---|
| Cpu | 172.95 |
| System | 14.17 |
| Elapsed | 188.27 |
Report data
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