GENERAL INFO

Title: /Gas Zn-2L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320760
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C24H34Br2N8O2Zn
Calculation type: Geometry optimization Frequencies (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : C(2)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 2
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -346.552267 eV
Kinetic Energy 404.520275 eV
Coulomb (Steric+OrbInt) Energy -88.546382 eV
XC Energy -372.806338 eV
Dispersion Energy -4.231103 eV
Total Bonding Energy -407.615815 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000008105797
Orthogonalized Fragments: 0.00374528900679
SCF: 0.00621441389026

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
-0.00000000 0.00000000 2.15505458 2.155055

Quadrupole moment

XX YY ZZ XY XZ YZ
45.51470900 -57.83069880 -0.00000000 -21.15211486 -0.00000000 -24.36259415

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 15.195969 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.469346 36.627736 151.029012 233.126094
Internal Energy (kcal.mol-1): 0.888729 0.888729 373.144303 374.921761
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 141.735595 147.696936
G (kJ.mol-1 // kcal.mol-1) -38048.6 // -9093.8

Timing

Factor
Cpu 4200.25744500
System 39.94065300
Elapsed 4281.19072413

Input file



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