GENERAL INFO

Title: /Gas Zn-L-2OCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320757
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 -217.911676 eV
Kinetic Energy 251.158560 eV
Coulomb (Steric+OrbInt) Energy -50.542949 eV
XC Energy -237.062053 eV
Dispersion Energy -2.449617 eV
Total Bonding Energy -256.807735 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007687367
Orthogonalized Fragments: 0.00250920741444
SCF: 0.00387643114137

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
-0.95904414 -6.48292181 -0.89746889 6.544748

Quadrupole moment

XX YY ZZ XY XZ YZ
31.36170311 -54.14059927 -71.43156133 -80.10764988 -234.93804017 48.74594677

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 8.243276 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.264528 35.761773 105.271012 185.303587
Internal Energy (kcal.mol-1): 0.888729 0.888729 205.699990 207.477449
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 93.053400 99.014741
G (kJ.mol-1 // kcal.mol-1) -24138.8 // -5769.3

Timing

Factor
Cpu 2402.98627100
System 32.82841300
Elapsed 2465.99164486

Input file



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