GENERAL INFO

Title: TSInt1-2a_pI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37199
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] (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: -3571.61112555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
49.7099 72.2796 33.7856 94.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
91.9555 705.2396 -160.7920 772.2708 344.5885 497.1901

JOB |

Energies

Energy Value Units
SCF Done: -3571.61112555 Eh
Zero-point correction 1.033177 Eh
Thermal correction to Energy 1.093678 Eh
Thermal correction to Enthalpy 1.094543 Eh
Thermal correction to Gibbs Free Energy 0.939041 Eh
Sum of electronic and zero-point Energies -3570.577949 Eh
Sum of electronic and thermal Energies -3570.517447 Eh
Sum of electronic and thermal Enthalpies -3570.516582 Eh
Sum of electronic and thermal Free Energies -3570.672085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
49.7100 72.2796 33.7856 94.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
91.9558 705.2392 -160.7914 772.2712 344.5889 497.1907

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