GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-och3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33540
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8AsO
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: -2392.19235740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7677 -0.0968 -0.1009 0.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9622 -49.6995 -45.0619 12.5775 -3.3179 2.2089

JOB |

Energies

Energy Value Units
SCF Done: -2392.19235740 Eh
Zero-point correction 0.088757 Eh
Thermal correction to Energy 0.096857 Eh
Thermal correction to Enthalpy 0.097801 Eh
Thermal correction to Gibbs Free Energy 0.055256 Eh
Sum of electronic and zero-point Energies -2392.103600 Eh
Sum of electronic and thermal Energies -2392.095500 Eh
Sum of electronic and thermal Enthalpies -2392.094556 Eh
Sum of electronic and thermal Free Energies -2392.137101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7677 -0.0968 -0.1009 0.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9622 -49.6995 -45.0619 12.5775 -3.3179 2.2089

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