GENERAL INFO

Title: Int4c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5459
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 24 Br 1 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: -1266.03883991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2633 8.0090 4.8105 12.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1430 -136.3484 -128.8968 -40.6764 -2.1323 1.0772

JOB |

Energies

Energy Value Units
SCF Done: -1266.03883991 Eh
Zero-point correction 0.380358 Eh
Thermal correction to Energy 0.406741 Eh
Thermal correction to Enthalpy 0.407685 Eh
Thermal correction to Gibbs Free Energy 0.319774 Eh
Sum of electronic and zero-point Energies -1265.658482 Eh
Sum of electronic and thermal Energies -1265.632099 Eh
Sum of electronic and thermal Enthalpies -1265.631155 Eh
Sum of electronic and thermal Free Energies -1265.719065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2633 8.0090 4.8105 12.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1429 -136.3484 -128.8968 -40.6763 -2.1323 1.0772

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