GENERAL INFO

Title: TS(4ab-4b)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5544
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

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: -1253.48386756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8152 6.6157 4.6209 15.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
20.4053 -126.4551 -134.9415 -49.0411 -0.1961 8.0505

JOB |

Energies

Energy Value Units
SCF Done: -1253.48386756 Eh
Zero-point correction 0.390555 Eh
Thermal correction to Energy 0.414363 Eh
Thermal correction to Enthalpy 0.415307 Eh
Thermal correction to Gibbs Free Energy 0.335170 Eh
Sum of electronic and zero-point Energies -1253.093312 Eh
Sum of electronic and thermal Energies -1253.069505 Eh
Sum of electronic and thermal Enthalpies -1253.068560 Eh
Sum of electronic and thermal Free Energies -1253.148698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8152 6.6157 4.6209 15.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
20.4052 -126.4552 -134.9415 -49.0411 -0.1961 8.0505

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