GENERAL INFO

Title: Int6a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C18H33AuOP
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: -1257.34675345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1731 3.6116 9.9777 14.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4206 -92.1762 -112.8833 -4.7771 -9.0074 1.9612

JOB |

Energies

Energy Value Units
SCF Done: -1257.34675345 Eh
Zero-point correction 0.471654 Eh
Thermal correction to Energy 0.499932 Eh
Thermal correction to Enthalpy 0.500876 Eh
Thermal correction to Gibbs Free Energy 0.412620 Eh
Sum of electronic and zero-point Energies -1256.875100 Eh
Sum of electronic and thermal Energies -1256.846821 Eh
Sum of electronic and thermal Enthalpies -1256.845877 Eh
Sum of electronic and thermal Free Energies -1256.934134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1731 3.6116 9.9777 14.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4206 -92.1763 -112.8834 -4.7771 -9.0073 1.9612

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