GENERAL INFO

Title: /PBE/V V01O05-6H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94678
Program: ADF 2019
Author: Buils, Jordi
Formula: H6O5V
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 -42.2161 eV
Kinetic Energy 51.5583 eV
Coulomb (Steric+OrbInt) Energy -19.3338 eV
XC Energy -49.6609 eV
Solvation -3.4851 eV
Total Bonding Energy -63.1376 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008649
Orthogonalized Fragments: 0.00003024075158
SCF: 0.00004060622561

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
23.83075428 33.46094362 49.39709064 64.24649532

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.65822532 171.18584202 271.70092558 -67.19968943 385.06919716 232.85791475

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.109312 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.656 27.633 29.164 97.453
Internal Energy (kcal.mol-1): 0.889 0.889 54.101 55.878
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 28.859 34.821
G (kJ.mol-1 // kcal.mol-1) -5977.1 // -1428.6

Timing

Factor
Cpu 396.02
System 115.28
Elapsed 537.82


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