GENERAL INFO

Title: /OPT 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471861
Program: AMS 2022.102
Author: Zlatar, Matija
Formula: C14H14N10OZn
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 -238.497157 eV
Kinetic Energy 248.574471 eV
Coulomb (Steric+OrbInt) Energy -26.719213 eV
XC Energy -241.900875 eV
Dispersion Energy -2.277290 eV
Total Bonding Energy -260.820064 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000004754061
Orthogonalized Fragments: 0.00120352329680
SCF: 0.00238575056243

MOs / SFO gross populations

AllHomo/Lumo range:

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
0.22233868 -2.85493685 -6.09118740 6.727052

Quadrupole moment

XX YY ZZ XY XZ YZ
46.56826968 15.18965532 -31.56099685 -74.07929612 -71.14410460 27.51102644

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 7.655948 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.862922 35.548419 93.524032 172.941648
Internal Energy (kcal.mol-1): 0.888729 0.888729 190.247001 192.024454
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 84.149038 90.110380
G (kJ.mol-1 // kcal.mol-1) -24575.1 // -5873.6

Timing

Factor
Cpu 4667.79692600
System 47.01500200
Elapsed 4750.05231190

Input file



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