GENERAL INFO

Title: Int3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C33H35AuP
Calculation type: Geometry optimization Minimum
Method(s): RM06 - Grimme-D3
Temperature 298.150 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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1754.57308100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9497 19.2326 -16.5696 25.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5975 -120.4022 -146.3298 30.0914 -10.9574 -73.1537

JOB |

Energies

Energy Value Units
SCF Done: -1754.57308100 Eh
Zero-point correction 0.584098 Eh
Thermal correction to Energy 0.618025 Eh
Thermal correction to Enthalpy 0.618969 Eh
Thermal correction to Gibbs Free Energy 0.515138 Eh
Sum of electronic and zero-point Energies -1753.988983 Eh
Sum of electronic and thermal Energies -1753.955056 Eh
Sum of electronic and thermal Enthalpies -1753.954112 Eh
Sum of electronic and thermal Free Energies -1754.057943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9497 19.2326 -16.5697 25.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5975 -120.4022 -146.3295 30.0914 -10.9575 -73.1538

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