GENERAL INFO

Title: re-bpy-co3-cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/121344
Program: Gaussian 16 ES64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C13H8ClN2O3Re
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1375.06805419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5715 -6.9767 4.3434 14.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8233 -116.7820 -162.1002 44.6626 -22.2802 5.1481

JOB |

Energies

Energy Value Units
SCF Done: -1375.06805419 Eh
Zero-point correction 0.189711 Eh
Thermal correction to Energy 0.208053 Eh
Thermal correction to Enthalpy 0.208997 Eh
Thermal correction to Gibbs Free Energy 0.140545 Eh
Sum of electronic and zero-point Energies -1374.878344 Eh
Sum of electronic and thermal Energies -1374.860001 Eh
Sum of electronic and thermal Enthalpies -1374.859057 Eh
Sum of electronic and thermal Free Energies -1374.927509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5715 -6.9767 4.3434 14.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8233 -116.7820 -162.1002 44.6626 -22.2802 5.1481

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