GENERAL INFO

Title: re-bpy-3co-COO-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108040
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C14H8N2O5Re
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: -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: -1103.47532886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.1012 -10.5531 7.3550 35.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.1311 -146.6663 -187.5306 58.0216 -36.3091 7.2194

JOB |

Energies

Energy Value Units
SCF Done: -1103.47532886 Eh
Zero-point correction 0.195844 Eh
Thermal correction to Energy 0.216239 Eh
Thermal correction to Enthalpy 0.217183 Eh
Thermal correction to Gibbs Free Energy 0.144155 Eh
Sum of electronic and zero-point Energies -1103.279485 Eh
Sum of electronic and thermal Energies -1103.259090 Eh
Sum of electronic and thermal Enthalpies -1103.258146 Eh
Sum of electronic and thermal Free Energies -1103.331174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.1012 -10.5531 7.3550 35.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.1312 -146.6662 -187.5306 58.0216 -36.3091 7.2194

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