GENERAL INFO

Title: Int2b_pCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/37205
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: -3575.18832277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.8963 76.3015 30.5249 95.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
55.2062 862.7817 -202.2634 773.2302 295.8150 450.9381

JOB |

Energies

Energy Value Units
SCF Done: -3575.18832277 Eh
Zero-point correction 1.034789 Eh
Thermal correction to Energy 1.094640 Eh
Thermal correction to Enthalpy 1.095505 Eh
Thermal correction to Gibbs Free Energy 0.943195 Eh
Sum of electronic and zero-point Energies -3574.153534 Eh
Sum of electronic and thermal Energies -3574.093683 Eh
Sum of electronic and thermal Enthalpies -3574.092818 Eh
Sum of electronic and thermal Free Energies -3574.245128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
47.8962 76.3015 30.5249 95.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
55.2050 862.7800 -202.2638 773.2282 295.8145 450.9377

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