GENERAL INFO

Title: TSInt1-2a_pCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37200
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: -3575.17345414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
49.7816 72.1010 34.0415 93.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
99.9867 708.5271 -152.1933 772.8453 346.1041 501.4249

JOB |

Energies

Energy Value Units
SCF Done: -3575.17345414 Eh
Zero-point correction 1.033279 Eh
Thermal correction to Energy 1.093528 Eh
Thermal correction to Enthalpy 1.094393 Eh
Thermal correction to Gibbs Free Energy 0.939854 Eh
Sum of electronic and zero-point Energies -3574.140176 Eh
Sum of electronic and thermal Energies -3574.079926 Eh
Sum of electronic and thermal Enthalpies -3574.079061 Eh
Sum of electronic and thermal Free Energies -3574.233600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
49.7816 72.1010 34.0415 93.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
99.9867 708.5272 -152.1932 772.8452 346.1041 501.4251

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