GENERAL INFO

Title: /PBE/PMo P00Mo02O08-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94539
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O8
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(2)
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 -56.2262 eV
Kinetic Energy 87.9388 eV
Coulomb (Steric+OrbInt) Energy -42.4273 eV
XC Energy -76.9535 eV
Solvation -7.6570 eV
Total Bonding Energy -95.3251 eV

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
-0.00000000 0.00000000 0.81621258 0.81621258

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.49013639 -10.71520466 -0.00000000 21.48072966 0.00000000 14.00940672

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.194610 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.239 30.079 42.102 115.420
Internal Energy (kcal.mol-1): 0.889 0.889 33.964 35.742
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 38.530 44.492
G (kJ.mol-1 // kcal.mol-1) -9189.4 // -2196.3

Timing

Factor
Cpu 184.00
System 58.93
Elapsed 253.55


Report data Creative Commons License
This HTML file Creative Commons License