GENERAL INFO

Title: Int8b_and_Int9b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5518
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: -1253.53629723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8634 -1.3041 2.7192 3.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4985 -130.1518 -130.5344 4.3325 -8.3846 -0.2558

JOB |

Energies

Energy Value Units
SCF Done: -1253.53629723 Eh
Zero-point correction 0.391417 Eh
Thermal correction to Energy 0.416321 Eh
Thermal correction to Enthalpy 0.417265 Eh
Thermal correction to Gibbs Free Energy 0.334328 Eh
Sum of electronic and zero-point Energies -1253.144880 Eh
Sum of electronic and thermal Energies -1253.119976 Eh
Sum of electronic and thermal Enthalpies -1253.119032 Eh
Sum of electronic and thermal Free Energies -1253.201969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8635 -1.3041 2.7192 3.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4984 -130.1519 -130.5344 4.3325 -8.3846 -0.2559

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