GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-c6h5-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33538
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H10As
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2508.70500371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4898 -0.5098 -0.2611 0.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5466 -71.4917 -71.7963 13.8987 -8.1098 1.0544

JOB |

Energies

Energy Value Units
SCF Done: -2508.70500371 Eh
Zero-point correction 0.136562 Eh
Thermal correction to Energy 0.146789 Eh
Thermal correction to Enthalpy 0.147733 Eh
Thermal correction to Gibbs Free Energy 0.097845 Eh
Sum of electronic and zero-point Energies -2508.568442 Eh
Sum of electronic and thermal Energies -2508.558215 Eh
Sum of electronic and thermal Enthalpies -2508.557271 Eh
Sum of electronic and thermal Free Energies -2508.607159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4898 -0.5098 -0.2611 0.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5466 -71.4917 -71.7963 13.8987 -8.1098 1.0544

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