GENERAL INFO

Title: TSInt1-2b_2Br
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37197
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] (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: -3586.00032786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.6989 73.9337 34.0059 94.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
38.2597 765.2619 -179.6987 746.4728 330.9820 492.7515

JOB |

Energies

Energy Value Units
SCF Done: -3586.00032786 Eh
Zero-point correction 1.024174 Eh
Thermal correction to Energy 1.085473 Eh
Thermal correction to Enthalpy 1.086338 Eh
Thermal correction to Gibbs Free Energy 0.930027 Eh
Sum of electronic and zero-point Energies -3584.976154 Eh
Sum of electronic and thermal Energies -3584.914855 Eh
Sum of electronic and thermal Enthalpies -3584.913990 Eh
Sum of electronic and thermal Free Energies -3585.070300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.6989 73.9337 34.0058 94.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
38.2593 765.2616 -179.6993 746.4719 330.9813 492.7500

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