GENERAL INFO

Title: Int6a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5529
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 25 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: -1253.47232730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4248 -1.3607 -1.7536 4.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5876 -130.0688 -134.8000 9.0551 -11.6992 2.8818

JOB |

Energies

Energy Value Units
SCF Done: -1253.47232730 Eh
Zero-point correction 0.389901 Eh
Thermal correction to Energy 0.414572 Eh
Thermal correction to Enthalpy 0.415516 Eh
Thermal correction to Gibbs Free Energy 0.332840 Eh
Sum of electronic and zero-point Energies -1253.082426 Eh
Sum of electronic and thermal Energies -1253.057755 Eh
Sum of electronic and thermal Enthalpies -1253.056811 Eh
Sum of electronic and thermal Free Energies -1253.139488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4248 -1.3607 -1.7536 4.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5876 -130.0688 -134.8000 9.0551 -11.6992 2.8818

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