GENERAL INFO

Title: TSC2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67150
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22ClAuP
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1560.16750482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1015 0.4613 2.7440 6.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5831 -122.7330 -134.8637 22.0184 3.7717 2.9659

JOB |

Energies

Energy Value Units
SCF Done: -1560.16750482 Eh
Zero-point correction 0.336685 Eh
Thermal correction to Energy 0.359056 Eh
Thermal correction to Enthalpy 0.360000 Eh
Thermal correction to Gibbs Free Energy 0.283199 Eh
Sum of electronic and zero-point Energies -1559.830820 Eh
Sum of electronic and thermal Energies -1559.808449 Eh
Sum of electronic and thermal Enthalpies -1559.807505 Eh
Sum of electronic and thermal Free Energies -1559.884306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1015 0.4613 2.7440 6.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5832 -122.7331 -134.8637 22.0185 3.7717 2.9659

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