GENERAL INFO

Title: Int4ij
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5492
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 19 H 23 Au 1 P 1
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -1214.17798708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8339 12.6034 -7.1615 16.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3585 -66.1137 -110.0626 73.8504 -33.8359 -42.2898

JOB |

Energies

Energy Value Units
SCF Done: -1214.17798708 Eh
Zero-point correction 0.362886 Eh
Thermal correction to Energy 0.386327 Eh
Thermal correction to Enthalpy 0.387271 Eh
Thermal correction to Gibbs Free Energy 0.305503 Eh
Sum of electronic and zero-point Energies -1213.815101 Eh
Sum of electronic and thermal Energies -1213.791660 Eh
Sum of electronic and thermal Enthalpies -1213.790716 Eh
Sum of electronic and thermal Free Energies -1213.872484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8339 12.6034 -7.1615 16.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3585 -66.1137 -110.0626 73.8504 -33.8359 -42.2898

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