GENERAL INFO
| Title: | /Mo Mo01O04-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115609 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | MoO4 |
| 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: | -2 |
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 | -22.3227 | eV |
| Kinetic Energy | -2.2769 | eV |
| Coulomb (Steric+OrbInt) Energy | 26.1473 | eV |
| XC Energy | -38.5981 | eV |
| Solvation | -9.3720 | eV |
| Total Bonding Energy | -46.4224 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004313 |
| Orthogonalized Fragments: | 0.00003049091650 |
| SCF: | 0.00001167731937 |
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 |
|---|---|---|---|
| -2.25189122 | -11.87293564 | -26.70662787 | 29.31350520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 32.66208278 | -3.12873505 | -6.97130846 | 16.91397122 | -36.80358768 | -49.57605400 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.279089 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.154 | 26.338 | 8.584 | 76.076 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 8.050 | 9.828 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 11.321 | 17.283 | |
| G (kJ.mol-1 // kcal.mol-1) | -4530.4 // -1082.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.231711 | 1.237263 | 2.781556 |
| O | 1.440688 | -0.109005 | 2.635871 |
| O | -0.659342 | 1.418290 | 1.210538 |
| O | 1.098719 | 2.784247 | 3.168100 |
| O | -0.945419 | 0.851998 | 4.108041 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 5 |
| 3,-1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.231711 | 1.237263 | 2.781556 | 0.1242835E+06 |
| 2 | 1.440688 | -0.109005 | 2.635871 | 0.3191976E+03 |
| 3 | -0.659342 | 1.418290 | 1.210538 | 0.3191974E+03 |
| 4 | 1.098719 | 2.784247 | 3.168100 | 0.3191975E+03 |
| 5 | -0.945419 | 0.851998 | 4.108041 | 0.3191974E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6 | -0.244125 | 1.333942 | 1.942680 | 0.1860704E+00 | 0.7133105E+00 | 0.1829110E+01 | 0.5858640E+01 | 0.1593350E-03 | 0.2930113E+00 | -0.4076950E+00 | -0.1146837E+00 |
| 7 | 0.877284 | 0.518365 | 2.703781 | 0.1860214E+00 | 0.7128318E+00 | 0.1827161E+01 | 0.5860001E+01 | 0.5901350E-04 | 0.2928551E+00 | -0.4075022E+00 | -0.1146471E+00 |
| 8 | -0.396876 | 1.031560 | 3.489860 | 0.1862087E+00 | 0.7141186E+00 | 0.1832924E+01 | 0.5859258E+01 | 0.1343219E-03 | 0.2933617E+00 | -0.4081937E+00 | -0.1148320E+00 |
| 9 | 0.694644 | 2.063350 | 2.987975 | 0.1861387E+00 | 0.7135237E+00 | 0.1830504E+01 | 0.5860472E+01 | 0.1141258E-03 | 0.2931533E+00 | -0.4079257E+00 | -0.1147724E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 7 | 1 | 2 | 1.815292 | 1.815292 | 22 |
| 2 | 6 | 1 | 3 | 1.815170 | 1.815172 | 21 |
| 3 | 9 | 1 | 4 | 1.815015 | 1.815016 | 23 |
| 4 | 8 | 1 | 5 | 1.814835 | 1.814835 | 21 |
Report data
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