GENERAL INFO

Title: TS(6-9)b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5505
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -1253.47078441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3252 -3.3279 2.8703 4.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5728 -133.2934 -127.5249 2.3149 9.0795 1.1646

JOB |

Energies

Energy Value Units
SCF Done: -1253.47078441 Eh
Zero-point correction 0.387860 Eh
Thermal correction to Energy 0.412265 Eh
Thermal correction to Enthalpy 0.413209 Eh
Thermal correction to Gibbs Free Energy 0.332495 Eh
Sum of electronic and zero-point Energies -1253.082924 Eh
Sum of electronic and thermal Energies -1253.058520 Eh
Sum of electronic and thermal Enthalpies -1253.057576 Eh
Sum of electronic and thermal Free Energies -1253.138289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3252 -3.3279 2.8703 4.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5728 -133.2934 -127.5250 2.3149 9.0795 1.1646

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