Title: /2V/V2_OH_Ens/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6051
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 42 H 26 Cl 12 N 2 O 10 V 2
Calculation type: Single point (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
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 -572.3435 eV
Kinetic Energy 541.1411 eV
Coulomb (Steric+OrbInt) Energy -4.9956 eV
XC Energy -566.4056 eV
Solvation -1.5224 eV
Dispersion Energy -3.5619 eV
Total Bonding Energy -607.6878 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018354
Orthogonalized Fragments: 0.00003105231784
SCF: 0.00003368435628

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -193.15614082
quad-xy 49.42648522
quad-xz -20.38706091
quad-yy 142.14753735
quad-yz 10.02965702
quad-zz 51.00860347

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 16.049286 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.222 41.716 245.981 334.919
Internal Energy (kcal.mol-1): 0.889 0.889 407.592 409.369
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 235.856 241.817
G (kJ.mol-1 // kcal.mol-1) -57335.5 // -13703.5


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