GENERAL INFO

Title: Int2b_pI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37204
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: -3571.62656195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.9298 77.1075 30.7736 95.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
49.0208 880.6986 -206.7449 780.6843 300.3252 459.2560

JOB |

Energies

Energy Value Units
SCF Done: -3571.62656195 Eh
Zero-point correction 1.033940 Eh
Thermal correction to Energy 1.094179 Eh
Thermal correction to Enthalpy 1.095044 Eh
Thermal correction to Gibbs Free Energy 0.940752 Eh
Sum of electronic and zero-point Energies -3570.592622 Eh
Sum of electronic and thermal Energies -3570.532383 Eh
Sum of electronic and thermal Enthalpies -3570.531517 Eh
Sum of electronic and thermal Free Energies -3570.685810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.9298 77.1075 30.7736 95.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
49.0208 880.6985 -206.7451 780.6844 300.3251 459.2559

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