GENERAL INFO

Title: Int1_pCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37215
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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -3575.18681249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.1713 69.4672 36.6441 89.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5696 640.1810 -127.8288 629.5948 336.3841 513.9174

JOB |

Energies

Energy Value Units
SCF Done: -3575.18681249 Eh
Zero-point correction 1.034465 Eh
Thermal correction to Energy 1.095426 Eh
Thermal correction to Enthalpy 1.096291 Eh
Thermal correction to Gibbs Free Energy 0.941122 Eh
Sum of electronic and zero-point Energies -3574.152348 Eh
Sum of electronic and thermal Energies -3574.091387 Eh
Sum of electronic and thermal Enthalpies -3574.090522 Eh
Sum of electronic and thermal Free Energies -3574.245691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.1713 69.4672 36.6441 89.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5702 640.1834 -127.8287 629.5946 336.3838 513.9174

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