GENERAL INFO

Title: cop3p5_opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110031
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: -4113.93719819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4647 -0.1296 -0.1257 1.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9460 -136.5691 -136.6314 0.0789 0.2967 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -4113.93719819 Eh
Zero-point correction 0.014874 Eh
Thermal correction to Energy 0.026958 Eh
Thermal correction to Enthalpy 0.027902 Eh
Thermal correction to Gibbs Free Energy -0.025442 Eh
Sum of electronic and zero-point Energies -4113.922324 Eh
Sum of electronic and thermal Energies -4113.910240 Eh
Sum of electronic and thermal Enthalpies -4113.909296 Eh
Sum of electronic and thermal Free Energies -4113.962640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4647 -0.1296 -0.1257 1.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9460 -136.5691 -136.6314 0.0789 0.2967 -0.1065

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