GENERAL INFO

Title: Int1_2Br
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37217
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: -3586.00868495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.7713 69.4773 37.3341 90.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7661 619.5695 -132.6203 640.3459 347.8152 522.8780

JOB |

Energies

Energy Value Units
SCF Done: -3586.00868495 Eh
Zero-point correction 1.024131 Eh
Thermal correction to Energy 1.086712 Eh
Thermal correction to Enthalpy 1.087577 Eh
Thermal correction to Gibbs Free Energy 0.927168 Eh
Sum of electronic and zero-point Energies -3584.984554 Eh
Sum of electronic and thermal Energies -3584.921973 Eh
Sum of electronic and thermal Enthalpies -3584.921108 Eh
Sum of electronic and thermal Free Energies -3585.081517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.7713 69.4772 37.3341 90.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7659 619.5684 -132.6203 640.3457 347.8151 522.8779

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