GENERAL INFO

Title: re-bpy-3co-OO-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108050
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N2O5Re
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1065.22919982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2835 7.7418 7.4094 24.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8883 -144.8635 -172.4088 -35.6702 -26.0859 -0.7856

JOB |

Energies

Energy Value Units
SCF Done: -1065.22919982 Eh
Zero-point correction 0.189093 Eh
Thermal correction to Energy 0.208540 Eh
Thermal correction to Enthalpy 0.209484 Eh
Thermal correction to Gibbs Free Energy 0.139685 Eh
Sum of electronic and zero-point Energies -1065.040107 Eh
Sum of electronic and thermal Energies -1065.020660 Eh
Sum of electronic and thermal Enthalpies -1065.019715 Eh
Sum of electronic and thermal Free Energies -1065.089515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2835 7.7418 7.4094 24.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8883 -144.8635 -172.4088 -35.6703 -26.0859 -0.7856

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