GENERAL INFO

Title: V01O4_0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/30238
Program: ADF 2019
Author: Petrus, Enric
Formula: O4V
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
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 -19.8172 eV
Kinetic Energy 41.3672 eV
Coulomb (Steric+OrbInt) Energy 1.9960 eV
XC Energy -50.3765 eV
Solvation -21.7757 eV
Dispersion Energy -0.0321 eV
Total Bonding Energy -48.6383 eV

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
-29.51721957 -6.47451414 -0.00000000 14.29166265 -0.00000000 15.22555691

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.287160 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.133 26.095 7.656 73.884
Internal Energy (kcal.mol-1): 0.889 0.889 8.109 9.886
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 11.069 17.030
G (kJ.mol-1 // kcal.mol-1) -4741.2 // -1133.2

Timing

Factor
Cpu 38.10
System 18.57
Elapsed 59.80


Report data Creative Commons License
This HTML file Creative Commons License