GENERAL INFO

Title: Int4h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5412
Program: Gaussian 09 EM64L-G09RevA.02
Author: de Orbe, M. Elena
Formula: C 17 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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1137.99601432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9315 -0.6500 4.0498 6.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2182 -128.1872 -104.3918 -0.3846 -1.3433 -7.0657

JOB |

Energies

Energy Value Units
SCF Done: -1137.99601432 Eh
Zero-point correction 0.348061 Eh
Thermal correction to Energy 0.371566 Eh
Thermal correction to Enthalpy 0.372510 Eh
Thermal correction to Gibbs Free Energy 0.292790 Eh
Sum of electronic and zero-point Energies -1137.647953 Eh
Sum of electronic and thermal Energies -1137.624449 Eh
Sum of electronic and thermal Enthalpies -1137.623504 Eh
Sum of electronic and thermal Free Energies -1137.703224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9315 -0.6500 4.0498 6.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2182 -128.1872 -104.3917 -0.3846 -1.3434 -7.0657

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