GENERAL INFO

Title: TS(7-10)b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5504
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: -1253.47620931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6480 1.3712 -2.0437 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4528 -109.2356 -141.7684 9.3133 -7.1375 -1.5416

JOB |

Energies

Energy Value Units
SCF Done: -1253.47620931 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 0.334334 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 -1253.141875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6480 1.3713 -2.0437 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4528 -109.2357 -141.7684 9.3133 -7.1375 -1.5416

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