GENERAL INFO

Title: Int8e_and_Int9e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5433
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: -1266.08602530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5591 -0.2222 4.3040 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6720 -149.0840 -137.3841 -2.4753 -4.9263 0.7447

JOB |

Energies

Energy Value Units
SCF Done: -1266.08602530 Eh
Zero-point correction 0.380933 Eh
Thermal correction to Energy 0.407238 Eh
Thermal correction to Enthalpy 0.408182 Eh
Thermal correction to Gibbs Free Energy 0.321232 Eh
Sum of electronic and zero-point Energies -1265.705092 Eh
Sum of electronic and thermal Energies -1265.678788 Eh
Sum of electronic and thermal Enthalpies -1265.677843 Eh
Sum of electronic and thermal Free Energies -1265.764794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5591 -0.2222 4.3040 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6719 -149.0840 -137.3841 -2.4753 -4.9263 0.7447

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