GENERAL INFO

Title: Int5f
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5476
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: -1266.03760266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8737 -1.3108 8.7332 12.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7039 -143.1165 -134.0299 -14.2790 -25.9138 8.9315

JOB |

Energies

Energy Value Units
SCF Done: -1266.03760266 Eh
Zero-point correction 0.380581 Eh
Thermal correction to Energy 0.406491 Eh
Thermal correction to Enthalpy 0.407436 Eh
Thermal correction to Gibbs Free Energy 0.322452 Eh
Sum of electronic and zero-point Energies -1265.657021 Eh
Sum of electronic and thermal Energies -1265.631111 Eh
Sum of electronic and thermal Enthalpies -1265.630167 Eh
Sum of electronic and thermal Free Energies -1265.715150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8737 -1.3108 8.7332 12.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7038 -143.1164 -134.0298 -14.2791 -25.9138 8.9315

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