GENERAL INFO

Title: TSInt1-2b_2Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C59H67F6AuFeO2P
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: -3639.42912735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.6125 74.4605 31.9478 93.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
44.2602 796.5613 -183.8096 729.7138 313.8630 467.0950

JOB |

Energies

Energy Value Units
SCF Done: -3639.42912735 Eh
Zero-point correction 1.097982 Eh
Thermal correction to Energy 1.159529 Eh
Thermal correction to Enthalpy 1.160394 Eh
Thermal correction to Gibbs Free Energy 1.005054 Eh
Sum of electronic and zero-point Energies -3638.331146 Eh
Sum of electronic and thermal Energies -3638.269598 Eh
Sum of electronic and thermal Enthalpies -3638.268733 Eh
Sum of electronic and thermal Free Energies -3638.424073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
46.6125 74.4606 31.9478 93.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
44.2607 796.5620 -183.8104 729.7146 313.8630 467.0946

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