GENERAL INFO
| Title: | CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193972 |
| Program: | ADF 2017 |
| Author: | Bandeira, Nuno |
| Formula: | CO2 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( PBEc revPBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(LIN) |
| 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 | -21.4586 | eV |
| Kinetic Energy | 16.0464 | eV |
| Coulomb (Steric+OrbInt) Energy | 2.8207 | eV |
| XC Energy | -19.7108 | eV |
| Dispersion Energy | -0.0700 | eV |
| Total Bonding Energy | -22.3723 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000002669 |
| Orthogonalized Fragments: | 0.00006836597469 |
| SCF: | 0.00009989220430 |
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 |
|---|---|---|---|---|---|
| 1.43583395 | 0.00000000 | 0.00000000 | 1.43583395 | 0.00000000 | -2.87166791 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.305842 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 37.270 | 13.120 | 0.789 | 51.179 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.592 | 7.233 | 8.714 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 1.987 | 2.032 | 7.000 | |
| G (kJ.mol-1 // kcal.mol-1) | -2183.5 // -521.9 |
Timing
| Factor | |
|---|---|
| Cpu | 7.34 |
| System | 2.73 |
| Elapsed | 10.30 |
Report data
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