GENERAL INFO

Title: Int7h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5414
Program: Gaussian 09 EM64L-G09RevA.02
Author: de Orbe, M. Elena
Formula: C 17 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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1138.03429150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5414 6.7874 12.5529 14.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4369 -90.7983 -76.9602 2.2731 -1.7223 7.1465

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Energies

Energy Value Units
SCF Done: -1138.03429150 Eh
Zero-point correction 0.348519 Eh
Thermal correction to Energy 0.371843 Eh
Thermal correction to Enthalpy 0.372787 Eh
Thermal correction to Gibbs Free Energy 0.292158 Eh
Sum of electronic and zero-point Energies -1137.685772 Eh
Sum of electronic and thermal Energies -1137.662448 Eh
Sum of electronic and thermal Enthalpies -1137.661504 Eh
Sum of electronic and thermal Free Energies -1137.742133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5414 6.7874 12.5529 14.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4369 -90.7983 -76.9602 2.2731 -1.7223 7.1465

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