GENERAL INFO

Title: Int5d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5440
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: -1266.04066516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1160 2.8655 0.0517 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5648 -141.1796 -154.8330 4.3533 -7.9619 7.9270

JOB |

Energies

Energy Value Units
SCF Done: -1266.04066516 Eh
Zero-point correction 0.381412 Eh
Thermal correction to Energy 0.406970 Eh
Thermal correction to Enthalpy 0.407914 Eh
Thermal correction to Gibbs Free Energy 0.324565 Eh
Sum of electronic and zero-point Energies -1265.659253 Eh
Sum of electronic and thermal Energies -1265.633695 Eh
Sum of electronic and thermal Enthalpies -1265.632751 Eh
Sum of electronic and thermal Free Energies -1265.716100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1160 2.8655 0.0517 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5646 -141.1797 -154.8330 4.3533 -7.9620 7.9270

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