Title: /1V/TS_CC/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6083
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 23 H 16 Cl 6 N 1 O 5 V 1
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 -306.0497 eV
Kinetic Energy 292.3758 eV
Coulomb (Steric+OrbInt) Energy -4.7029 eV
XC Energy -309.9591 eV
Solvation -0.8073 eV
Dispersion Energy -1.5545 eV
Total Bonding Energy -330.6976 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009304
Orthogonalized Fragments: 0.00001534011176
SCF: 0.00000899650611

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 -45.21222804
quad-xy 8.79055995
quad-xz -24.30106929
quad-yy 32.07869961
quad-yz 15.51133890
quad-zz 13.13352843

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.01953

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.133509 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.283 38.068 124.282 207.634
Internal Energy (kcal.mol-1): 0.889 0.889 229.762 231.540
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 121.988 127.949
G (kJ.mol-1 // kcal.mol-1) -31195.2 // -7455.8


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