GENERAL INFO

Title: TSInt1-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37193
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -3560.78855060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.5294 73.7527 32.1428 92.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
31.8312 789.9172 -167.6197 708.3021 310.1102 464.3366

JOB |

Energies

Energy Value Units
SCF Done: -3560.78855059 Eh
Zero-point correction 1.044239 Eh
Thermal correction to Energy 1.102774 Eh
Thermal correction to Enthalpy 1.103639 Eh
Thermal correction to Gibbs Free Energy 0.955067 Eh
Sum of electronic and zero-point Energies -3559.744311 Eh
Sum of electronic and thermal Energies -3559.685777 Eh
Sum of electronic and thermal Enthalpies -3559.684912 Eh
Sum of electronic and thermal Free Energies -3559.833483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.5294 73.7527 32.1428 92.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
31.8317 789.9161 -167.6206 708.3027 310.1104 464.3360

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