GENERAL INFO

Title: Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C57H63F6AuFeO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 273.150 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3560.79963597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
41.8163 69.4246 34.8125 88.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4053 649.4203 -129.5846 609.5036 320.8473 483.2835

JOB |

Energies

Energy Value Units
SCF Done: -3560.79963597 Eh
Zero-point correction 1.044038 Eh
Thermal correction to Energy 1.103835 Eh
Thermal correction to Enthalpy 1.104700 Eh
Thermal correction to Gibbs Free Energy 0.951493 Eh
Sum of electronic and zero-point Energies -3559.755598 Eh
Sum of electronic and thermal Energies -3559.695801 Eh
Sum of electronic and thermal Enthalpies -3559.694936 Eh
Sum of electronic and thermal Free Energies -3559.848143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
41.8163 69.4246 34.8125 88.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4053 649.4206 -129.5845 609.5037 320.8474 483.2836

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