GENERAL INFO

Title: /Opt au_cl3_mcz_opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323375
Program: AMS 2024.101
Author: Zlatar, Matija
Formula: C18H14AuCl7N2O
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: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -247.191157 eV
Kinetic Energy 280.684684 eV
Coulomb (Steric+OrbInt) Energy -42.047136 eV
XC Energy -266.114726 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -274.668334 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000014215923
Orthogonalized Fragments: 0.00383126624550
SCF: 0.00537652908836

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
-4.24894186 -1.71713201 0.11084500 1.720706

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.75419361 -120.28247157 -66.25452473 41.23429996 -22.72059289 96.51989365

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 7.685419 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.582298 38.742443 103.306907 187.637923
Internal Energy (kcal.mol-1): 0.888729 0.888729 192.542927 194.320379
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 95.124181 101.085523
G (kJ.mol-1 // kcal.mol-1) -25920 // -6195

Timing

Factor
Cpu 2051.81184400
System 33.27556500
Elapsed 2119.37098503

Input file



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