GENERAL INFO

Title: Int5e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5426
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: -1266.03974604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3688 3.0510 6.9866 9.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8368 -147.4915 -129.9669 -23.0439 -6.5517 3.0301

JOB |

Energies

Energy Value Units
SCF Done: -1266.03974604 Eh
Zero-point correction 0.381174 Eh
Thermal correction to Energy 0.407001 Eh
Thermal correction to Enthalpy 0.407945 Eh
Thermal correction to Gibbs Free Energy 0.322232 Eh
Sum of electronic and zero-point Energies -1265.658572 Eh
Sum of electronic and thermal Energies -1265.632745 Eh
Sum of electronic and thermal Enthalpies -1265.631801 Eh
Sum of electronic and thermal Free Energies -1265.717514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3688 3.0510 6.9866 9.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8367 -147.4916 -129.9668 -23.0439 -6.5517 3.0301

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