GENERAL INFO

Title: /Opt ag_mcz2_opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323374
Program: AMS 2024.101
Author: Zlatar, Matija
Formula: C36H28AgCl8N4O2
Calculation type: Geometry optimization Frequencies (Phase gas)
Method(s): DFT ( VWN )
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

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -467.135702 eV
Kinetic Energy 514.741295 eV
Coulomb (Steric+OrbInt) Energy -64.533524 eV
XC Energy -506.380064 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -523.307994 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000980483
Orthogonalized Fragments: 0.00144632654364
SCF: 0.00423808734030

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
21.91337394 6.94262020 8.99503251 11.362684

Quadrupole moment

XX YY ZZ XY XZ YZ
499.25328670 228.15217916 248.92140446 -288.67818650 93.67822726 -210.57510020

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 15.166126 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.379235 41.892541 170.858316 259.136368
Internal Energy (kcal.mol-1): 0.888729 0.888729 374.842971 376.620430
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 161.784527 167.745868
G (kJ.mol-1 // kcal.mol-1) -49236.5 // -11767.8

Timing

Factor
Cpu 7847.11585000
System 157.58430100
Elapsed 8146.42887306

Input file



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