GENERAL INFO

Title: Int4j
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5497
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 19 H 23 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: -1214.20302088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1288 1.1911 0.3368 2.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4197 -115.9036 -129.8260 22.4109 -1.8455 -3.9038

JOB |

Energies

Energy Value Units
SCF Done: -1214.20302088 Eh
Zero-point correction 0.364040 Eh
Thermal correction to Energy 0.386867 Eh
Thermal correction to Enthalpy 0.387811 Eh
Thermal correction to Gibbs Free Energy 0.309039 Eh
Sum of electronic and zero-point Energies -1213.838981 Eh
Sum of electronic and thermal Energies -1213.816154 Eh
Sum of electronic and thermal Enthalpies -1213.815210 Eh
Sum of electronic and thermal Free Energies -1213.893982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1288 1.1911 0.3368 2.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4198 -115.9037 -129.8261 22.4108 -1.8455 -3.9038

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