Title: /monocopper monoCu_CaltF1_frq
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4091
Program: ADF 2019
Author: Swart, Marcel
Formula: C18H18CuN6O2
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
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: 1
Multiplicity: 1
Spin polarization: 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000
Dielectric Constant (EPSL) 37.50000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -254.6505 eV
Kinetic Energy 250.6504 eV
Coulomb (Steric+OrbInt) Energy -20.0868 eV
XC Energy -262.0855 eV
Solvation -1.9148 eV
Dispersion Energy -1.1887 eV
Total Bonding Energy -289.2759 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008984
Orthogonalized Fragments: 0.00026600659818
SCF: 0.00039255269669

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 30.24921106
quad-xy 11.02287036
quad-xz 4.99120588
quad-yy -23.64233680
quad-yz 0.06529769
quad-zz -6.60687426

S**2

exact expectation value
Total S2 (S squared) 0.00000 0.29737

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.207007 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.946 35.115 73.008 152.069
Internal Energy (kcal.mol-1): 0.889 0.889 224.103 225.880
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 80.771 86.733
G (kJ.mol-1 // kcal.mol-1) -27153 // -6489.7

Timing

Factor
Cpu 35026.71
System 216.49
Elapsed 35292.96


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