GENERAL INFO

Title: I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C45H38ClAuFeNP
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: -2854.19592582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4589 -7.0248 -6.9753 10.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.7526 -451.5356 -588.5877 -14.6351 11.4223 -224.8460

JOB |

Energies

Energy Value Units
SCF Done: -2854.19592582 Eh
Zero-point correction 0.684485 Eh
Thermal correction to Energy 0.729773 Eh
Thermal correction to Enthalpy 0.730717 Eh
Thermal correction to Gibbs Free Energy 0.604011 Eh
Sum of electronic and zero-point Energies -2853.511441 Eh
Sum of electronic and thermal Energies -2853.466153 Eh
Sum of electronic and thermal Enthalpies -2853.465209 Eh
Sum of electronic and thermal Free Energies -2853.591915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4589 -7.0248 -6.9753 10.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.7526 -451.5347 -588.5888 -14.6349 11.4225 -224.8454

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