GENERAL INFO

Title: K
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C41H38ClAuFeNO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2852.19638990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5734 -3.7602 -5.8424 7.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5400 -363.9168 -532.7540 0.8713 39.9456 -147.1228

JOB |

Energies

Energy Value Units
SCF Done: -2852.19638990 Eh
Zero-point correction 0.669538 Eh
Thermal correction to Energy 0.715111 Eh
Thermal correction to Enthalpy 0.716055 Eh
Thermal correction to Gibbs Free Energy 0.589682 Eh
Sum of electronic and zero-point Energies -2851.526852 Eh
Sum of electronic and thermal Energies -2851.481279 Eh
Sum of electronic and thermal Enthalpies -2851.480335 Eh
Sum of electronic and thermal Free Energies -2851.606708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5734 -3.7602 -5.8424 7.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5405 -363.9178 -532.7551 0.8714 39.9456 -147.1242

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