GENERAL INFO

Title: Int2a_2Br
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37212
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: -3586.01409974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.8485 71.7761 34.9142 93.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
49.2233 677.6209 -158.5660 733.6371 348.7363 513.5080

JOB |

Energies

Energy Value Units
SCF Done: -3586.01409975 Eh
Zero-point correction 1.025341 Eh
Thermal correction to Energy 1.086603 Eh
Thermal correction to Enthalpy 1.087468 Eh
Thermal correction to Gibbs Free Energy 0.931213 Eh
Sum of electronic and zero-point Energies -3584.988758 Eh
Sum of electronic and thermal Energies -3584.927497 Eh
Sum of electronic and thermal Enthalpies -3584.926632 Eh
Sum of electronic and thermal Free Energies -3585.082886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.8485 71.7761 34.9142 93.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
49.2236 677.6204 -158.5664 733.6375 348.7365 513.5078

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