GENERAL INFO

Title: TS(2-3)b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5515
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 25 Au 1 P 1
Calculation type: Geometry optimization TS
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: -1253.45892097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2719 9.8326 -4.9594 11.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3837 -102.6894 -129.2447 -7.6231 2.3698 -7.1890

JOB |

Energies

Energy Value Units
SCF Done: -1253.45892097 Eh
Zero-point correction 0.388501 Eh
Thermal correction to Energy 0.413262 Eh
Thermal correction to Enthalpy 0.414206 Eh
Thermal correction to Gibbs Free Energy 0.332379 Eh
Sum of electronic and zero-point Energies -1253.070420 Eh
Sum of electronic and thermal Energies -1253.045659 Eh
Sum of electronic and thermal Enthalpies -1253.044715 Eh
Sum of electronic and thermal Free Energies -1253.126542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2719 9.8326 -4.9594 11.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3837 -102.6894 -129.2447 -7.6231 2.3698 -7.1891

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