GENERAL INFO

Title: Int2g
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5402
Program: Gaussian 09 EM64L-G09RevA.02
Author: de Orbe, M. Elena
Formula: C 13 H 15 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: -980.882816599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0944 0.1077 1.7404 5.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9357 -105.5602 -75.7315 2.4785 -3.7779 -12.8309

JOB |

Energies

Energy Value Units
SCF Done: -980.882816599 Eh
Zero-point correction 0.235601 Eh
Thermal correction to Energy 0.253983 Eh
Thermal correction to Enthalpy 0.254927 Eh
Thermal correction to Gibbs Free Energy 0.186426 Eh
Sum of electronic and zero-point Energies -980.647215 Eh
Sum of electronic and thermal Energies -980.628834 Eh
Sum of electronic and thermal Enthalpies -980.627890 Eh
Sum of electronic and thermal Free Energies -980.696390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0944 0.1077 1.7404 5.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9357 -105.5602 -75.7315 2.4785 -3.7779 -12.8309

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