GENERAL INFO

Title: /PBE/PMo P01Mo00O04-1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94527
Program: ADF 2019
Author: Buils, Jordi
Formula: HO4P
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -2
Multiplicity: 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 -32.9971 eV
Kinetic Energy 33.5267 eV
Coulomb (Steric+OrbInt) Energy 15.6032 eV
XC Energy -52.0934 eV
Solvation -10.3902 eV
Total Bonding Energy -46.3509 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004741
Orthogonalized Fragments: 0.00005172483267
SCF: 0.00002955905605

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
0.51273310 -2.30739141 -11.89922028 12.13171025

Quadrupole moment

XX YY ZZ XY XZ YZ
7.21226625 0.70240623 7.90797141 0.56812772 -2.69382622 -7.78039397

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.654419 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 39.595 25.613 8.076 73.285
Internal Energy (kcal.mol-1): 0.889 0.889 16.612 18.390
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 11.524 17.486
G (kJ.mol-1 // kcal.mol-1) -4484.2 // -1071.7

Timing

Factor
Cpu 86.63
System 34.55
Elapsed 127.83


Report data Creative Commons License
This HTML file Creative Commons License