GENERAL INFO

Title: Int2b_2Br
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C57H61Br2F6AuFeO2P
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: -3586.01204672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.1976 77.1387 31.7930 96.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
43.8088 872.0958 -205.6592 784.7844 311.7341 472.2607

JOB |

Energies

Energy Value Units
SCF Done: -3586.01204672 Eh
Zero-point correction 1.024673 Eh
Thermal correction to Energy 1.086080 Eh
Thermal correction to Enthalpy 1.086945 Eh
Thermal correction to Gibbs Free Energy 0.929883 Eh
Sum of electronic and zero-point Energies -3584.987374 Eh
Sum of electronic and thermal Energies -3584.925967 Eh
Sum of electronic and thermal Enthalpies -3584.925102 Eh
Sum of electronic and thermal Free Energies -3585.082164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.1975 77.1387 31.7931 96.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
43.8084 872.0952 -205.6592 784.7839 311.7341 472.2608

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