GENERAL INFO
| Title: | /PBE/Mo H3O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94817 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -10.2835 | eV |
| Kinetic Energy | 7.3837 | eV |
| Coulomb (Steric+OrbInt) Energy | 1.8714 | eV |
| XC Energy | -7.8780 | eV |
| Solvation | -3.9497 | eV |
| Total Bonding Energy | -12.8560 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000001125 |
| Orthogonalized Fragments: | 0.00000330914448 |
| SCF: | 0.00001490640587 |
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 |
|---|---|---|---|
| -3.80540661 | 4.41547911 | 9.14328047 | 10.84329991 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.19029217 | -3.87958968 | -8.06218066 | -5.66949675 | 7.08493099 | 9.85978893 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.909476 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 34.771 | 13.483 | 0.148 | 48.402 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 21.009 | 22.787 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 0.593 | 6.554 | |
| G (kJ.mol-1 // kcal.mol-1) | -1203 // -287.5 |
Report data
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