GENERAL INFO

Title: TSInt1-2b_pCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C57H62ClF6AuFeO2P
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: -3575.17556000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.2008 73.8950 34.0376 94.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
42.5078 786.2708 -165.8180 735.8491 325.4642 494.7043

JOB |

Energies

Energy Value Units
SCF Done: -3575.17556000 Eh
Zero-point correction 1.034787 Eh
Thermal correction to Energy 1.094441 Eh
Thermal correction to Enthalpy 1.095306 Eh
Thermal correction to Gibbs Free Energy 0.943758 Eh
Sum of electronic and zero-point Energies -3574.140773 Eh
Sum of electronic and thermal Energies -3574.081119 Eh
Sum of electronic and thermal Enthalpies -3574.080254 Eh
Sum of electronic and thermal Free Energies -3574.231802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.2009 73.8950 34.0376 94.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
42.5086 786.2706 -165.8182 735.8499 325.4644 494.7043

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