GENERAL INFO

Title: Int2a_pI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C57H62F6AuIFeO2P
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: -3571.63254005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.2416 72.7828 34.1005 92.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
34.0412 719.7106 -160.7061 712.8441 336.0346 503.1360

JOB |

Energies

Energy Value Units
SCF Done: -3571.63254005 Eh
Zero-point correction 1.034702 Eh
Thermal correction to Energy 1.094943 Eh
Thermal correction to Enthalpy 1.095808 Eh
Thermal correction to Gibbs Free Energy 0.939661 Eh
Sum of electronic and zero-point Energies -3570.597838 Eh
Sum of electronic and thermal Energies -3570.537597 Eh
Sum of electronic and thermal Enthalpies -3570.536732 Eh
Sum of electronic and thermal Free Energies -3570.692879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.2416 72.7828 34.1005 92.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
34.0411 719.7108 -160.7059 712.8441 336.0346 503.1361

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