GENERAL INFO

Title: /Gas Zn-L-2NCO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320759
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C14H17BrN6O3Zn
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 -219.695345 eV
Kinetic Energy 251.446098 eV
Coulomb (Steric+OrbInt) Energy -49.447741 eV
XC Energy -237.533615 eV
Dispersion Energy -2.397955 eV
Total Bonding Energy -257.628558 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007687377
Orthogonalized Fragments: 0.00250024882628
SCF: 0.00385838832498

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
-3.11135026 -8.08191544 0.29151618 8.087171

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.36291459 -76.69110028 -119.25554138 -87.31477207 -252.86777713 103.67768666

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 8.243124 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.264528 35.981401 106.331503 186.577432
Internal Energy (kcal.mol-1): 0.888729 0.888729 205.443972 207.221425
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 91.164596 97.125937
G (kJ.mol-1 // kcal.mol-1) -24220.6 // -5788.9

Timing

Factor
Cpu 2034.35872000
System 27.84002500
Elapsed 2088.58220100

Input file



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