GENERAL INFO

Title: TSInt1-2a_2Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37201
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: -3639.43033644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.4679 73.8461 31.3284 93.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
92.4335 756.2684 -172.4388 759.5823 323.7037 457.6664

JOB |

Energies

Energy Value Units
SCF Done: -3639.43033644 Eh
Zero-point correction 1.097167 Eh
Thermal correction to Energy 1.159068 Eh
Thermal correction to Enthalpy 1.159933 Eh
Thermal correction to Gibbs Free Energy 1.004066 Eh
Sum of electronic and zero-point Energies -3638.333169 Eh
Sum of electronic and thermal Energies -3638.271269 Eh
Sum of electronic and thermal Enthalpies -3638.270404 Eh
Sum of electronic and thermal Free Energies -3638.426271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.4679 73.8461 31.3284 93.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
92.4344 756.2695 -172.4379 759.5827 323.7035 457.6663

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