GENERAL INFO

Title: /PBE/PMo P01Mo00O04-2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94526
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O4P
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: -1
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 -37.0262 eV
Kinetic Energy 35.5690 eV
Coulomb (Steric+OrbInt) Energy 6.7147 eV
XC Energy -48.8822 eV
Solvation -3.1918 eV
Total Bonding Energy -46.8165 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004769
Orthogonalized Fragments: 0.00005647688661
SCF: 0.00003551669537

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
3.29839349 2.81633368 -9.17565307 10.14907603

Quadrupole moment

XX YY ZZ XY XZ YZ
1.81458192 3.68804693 9.42519801 6.11239953 -0.67021633 -7.92698146

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.959923 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 39.626 25.684 10.065 75.375
Internal Energy (kcal.mol-1): 0.889 0.889 24.011 25.789
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 13.738 19.700
G (kJ.mol-1 // kcal.mol-1) -4500.8 // -1075.7

Timing

Factor
Cpu 119.14
System 42.39
Elapsed 170.44


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