GENERAL INFO

Title: TS(2-4)a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5524
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: -1253.46318695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3883 1.6696 5.7115 6.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8140 -130.0028 -109.9600 -6.0969 -12.3460 -4.7832

JOB |

Energies

Energy Value Units
SCF Done: -1253.46318695 Eh
Zero-point correction 0.388358 Eh
Thermal correction to Energy 0.413214 Eh
Thermal correction to Enthalpy 0.414158 Eh
Thermal correction to Gibbs Free Energy 0.330705 Eh
Sum of electronic and zero-point Energies -1253.074829 Eh
Sum of electronic and thermal Energies -1253.049973 Eh
Sum of electronic and thermal Enthalpies -1253.049029 Eh
Sum of electronic and thermal Free Energies -1253.132482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3883 1.6696 5.7115 6.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8140 -130.0028 -109.9599 -6.0969 -12.3460 -4.7831

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