GENERAL INFO

Title: TS(7-10)a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5522
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: -1253.47620935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6471 1.3721 2.0432 2.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4522 -109.2346 -141.7656 9.3112 7.1377 1.5431

JOB |

Energies

Energy Value Units
SCF Done: -1253.47620935 Eh
Zero-point correction 0.389692 Eh
Thermal correction to Energy 0.413665 Eh
Thermal correction to Enthalpy 0.414610 Eh
Thermal correction to Gibbs Free Energy 0.334337 Eh
Sum of electronic and zero-point Energies -1253.086517 Eh
Sum of electronic and thermal Energies -1253.062544 Eh
Sum of electronic and thermal Enthalpies -1253.061600 Eh
Sum of electronic and thermal Free Energies -1253.141872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6471 1.3721 2.0432 2.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4522 -109.2346 -141.7656 9.3112 7.1377 1.5431

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