GENERAL INFO

Title: cop4p4_opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110033
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CoP8
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -4113.92019877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0082 0.0088 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7187 -137.3686 -137.3704 -0.0001 0.0012 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -4113.92019877 Eh
Zero-point correction 0.015088 Eh
Thermal correction to Energy 0.027025 Eh
Thermal correction to Enthalpy 0.027969 Eh
Thermal correction to Gibbs Free Energy -0.024553 Eh
Sum of electronic and zero-point Energies -4113.905110 Eh
Sum of electronic and thermal Energies -4113.893174 Eh
Sum of electronic and thermal Enthalpies -4113.892230 Eh
Sum of electronic and thermal Free Energies -4113.944752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0082 0.0088 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7188 -137.3686 -137.3704 -0.0001 0.0012 0.0016

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