GENERAL INFO

Title: Int13h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5404
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: -1137.99110548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4098 -3.9577 16.4514 16.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8527 -120.7914 -60.3945 -3.6974 -4.3262 -14.3499

JOB |

Energies

Energy Value Units
SCF Done: -1137.99110548 Eh
Zero-point correction 0.347779 Eh
Thermal correction to Energy 0.370937 Eh
Thermal correction to Enthalpy 0.371881 Eh
Thermal correction to Gibbs Free Energy 0.292792 Eh
Sum of electronic and zero-point Energies -1137.643326 Eh
Sum of electronic and thermal Energies -1137.620169 Eh
Sum of electronic and thermal Enthalpies -1137.619224 Eh
Sum of electronic and thermal Free Energies -1137.698314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4098 -3.9577 16.4514 16.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8527 -120.7914 -60.3946 -3.6974 -4.3262 -14.3498

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