GENERAL INFO

Title: Int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5536
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 7 H 17 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: -753.736771461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4381 0.4870 -0.8050 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2878 -73.3364 -72.9722 -1.2153 0.0547 -0.2489

JOB |

Energies

Energy Value Units
SCF Done: -753.736771461 Eh
Zero-point correction 0.223667 Eh
Thermal correction to Energy 0.238666 Eh
Thermal correction to Enthalpy 0.239610 Eh
Thermal correction to Gibbs Free Energy 0.180397 Eh
Sum of electronic and zero-point Energies -753.513104 Eh
Sum of electronic and thermal Energies -753.498106 Eh
Sum of electronic and thermal Enthalpies -753.497161 Eh
Sum of electronic and thermal Free Energies -753.556375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4381 0.4870 -0.8050 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2878 -73.3364 -72.9722 -1.2152 0.0547 -0.2489

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