GENERAL INFO

Title: /Gas Zn-L-2Az
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320758
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H17BrN10OZn
Calculation type: Geometry optimization Frequencies (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
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 -223.546073 eV
Kinetic Energy 249.568091 eV
Coulomb (Steric+OrbInt) Energy -43.231731 eV
XC Energy -236.317960 eV
Dispersion Energy -2.428942 eV
Total Bonding Energy -255.956614 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007635647
Orthogonalized Fragments: 0.00250428729462
SCF: 0.00385489186895

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
0.40837262 6.18587840 0.73595943 6.229505

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.43982063 56.84862375 1.96521106 81.30947096 19.76112587 -2.86965033

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 8.252022 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.264528 35.830799 106.293852 186.389179
Internal Energy (kcal.mol-1): 0.888729 0.888729 205.922938 207.700397
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 92.708269 98.669611
G (kJ.mol-1 // kcal.mol-1) -24057.1 // -5749.8

Timing

Factor
Cpu 1979.45180500
System 24.81284900
Elapsed 2030.04943109

Input file



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