Title: /2V/V_Oxidation/V2_O2/V2_O2/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6067
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 42 H 24 Cl 12 N 2 O 8 V 2
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]

MOLECULAR INFO

Charge
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
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
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 -558.6915 eV
Kinetic Energy 517.9766 eV
Coulomb (Steric+OrbInt) Energy 10.8642 eV
XC Energy -549.7203 eV
Solvation -1.1206 eV
Dispersion Energy -3.1127 eV
Total Bonding Energy -583.8044 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017540
Orthogonalized Fragments: 0.00003050168674
SCF: 0.00001602075101

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx -82.51501192
quad-xy -2.06680472
quad-xz 4.24416850
quad-yy 80.42132326
quad-yz -49.52798398
quad-zz 2.09368866

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.03620

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 15.323707 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.139 41.543 231.699 320.381
Internal Energy (kcal.mol-1): 0.889 0.889 388.428 390.206
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.407 227.368
G (kJ.mol-1 // kcal.mol-1) -55093.1 // -13167.6


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