GENERAL INFO

Title: Int4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5532
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 25 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: -1253.49112814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9981 -1.6842 1.8954 5.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4952 -119.2348 -136.8182 -0.4378 -1.7987 -1.4688

JOB |

Energies

Energy Value Units
SCF Done: -1253.49112814 Eh
Zero-point correction 0.392200 Eh
Thermal correction to Energy 0.416606 Eh
Thermal correction to Enthalpy 0.417550 Eh
Thermal correction to Gibbs Free Energy 0.334833 Eh
Sum of electronic and zero-point Energies -1253.098928 Eh
Sum of electronic and thermal Energies -1253.074522 Eh
Sum of electronic and thermal Enthalpies -1253.073578 Eh
Sum of electronic and thermal Free Energies -1253.156296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9981 -1.6842 1.8954 5.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4952 -119.2348 -136.8182 -0.4378 -1.7987 -1.4688

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