GENERAL INFO

Title: Int6h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5417
Program: Gaussian 09 EM64L-G09RevD.01
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 (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: -1137.98700502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3293 -3.5742 3.5548 5.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0797 -116.2594 -108.8347 0.6703 18.6751 0.8627

JOB |

Energies

Energy Value Units
SCF Done: -1137.98700502 Eh
Zero-point correction 0.345993 Eh
Thermal correction to Energy 0.369795 Eh
Thermal correction to Enthalpy 0.370739 Eh
Thermal correction to Gibbs Free Energy 0.290466 Eh
Sum of electronic and zero-point Energies -1137.641012 Eh
Sum of electronic and thermal Energies -1137.617210 Eh
Sum of electronic and thermal Enthalpies -1137.616266 Eh
Sum of electronic and thermal Free Energies -1137.696539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3293 -3.5741 3.5548 5.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0796 -116.2594 -108.8347 0.6702 18.6751 0.8627

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