GENERAL INFO

Title: TSInt1-2a_2Br
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37202
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: -3585.99715879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
50.0853 72.3394 33.9811 94.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
91.7386 694.0217 -165.2836 778.8222 349.1393 498.7291

JOB |

Energies

Energy Value Units
SCF Done: -3585.99715879 Eh
Zero-point correction 1.022538 Eh
Thermal correction to Energy 1.084471 Eh
Thermal correction to Enthalpy 1.085336 Eh
Thermal correction to Gibbs Free Energy 0.926290 Eh
Sum of electronic and zero-point Energies -3584.974621 Eh
Sum of electronic and thermal Energies -3584.912688 Eh
Sum of electronic and thermal Enthalpies -3584.911823 Eh
Sum of electronic and thermal Free Energies -3585.070869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
50.0852 72.3394 33.9811 94.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
91.7380 694.0213 -165.2835 778.8215 349.1391 498.7291

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