GENERAL INFO

Title: Int5k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5491
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: -1214.21740586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8303 -1.1095 -3.1402 8.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9089 -127.0453 -116.7211 -10.2206 -19.7259 2.0947

JOB |

Energies

Energy Value Units
SCF Done: -1214.21740586 Eh
Zero-point correction 0.364103 Eh
Thermal correction to Energy 0.387121 Eh
Thermal correction to Enthalpy 0.388065 Eh
Thermal correction to Gibbs Free Energy 0.306545 Eh
Sum of electronic and zero-point Energies -1213.853303 Eh
Sum of electronic and thermal Energies -1213.830285 Eh
Sum of electronic and thermal Enthalpies -1213.829341 Eh
Sum of electronic and thermal Free Energies -1213.910861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8303 -1.1095 -3.1402 8.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9088 -127.0453 -116.7211 -10.2206 -19.7259 2.0947

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