GENERAL INFO

Title: Int2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37203
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: -3560.80112958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.5374 76.3900 28.0697 93.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
31.0779 873.1474 -210.2897 730.4183 270.6868 407.2093

JOB |

Energies

Energy Value Units
SCF Done: -3560.80112958 Eh
Zero-point correction 1.043847 Eh
Thermal correction to Energy 1.102763 Eh
Thermal correction to Enthalpy 1.103628 Eh
Thermal correction to Gibbs Free Energy 0.952994 Eh
Sum of electronic and zero-point Energies -3559.757283 Eh
Sum of electronic and thermal Energies -3559.698366 Eh
Sum of electronic and thermal Enthalpies -3559.697501 Eh
Sum of electronic and thermal Free Energies -3559.848136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.5374 76.3900 28.0697 93.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
31.0776 873.1480 -210.2898 730.4183 270.6866 407.2093

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