GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33532
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10AsO
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: -2431.52209941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4142 0.0307 0.0163 0.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0146 -51.8572 -56.3785 3.9210 -10.1746 1.3008

JOB |

Energies

Energy Value Units
SCF Done: -2431.52209941 Eh
Zero-point correction 0.117240 Eh
Thermal correction to Energy 0.126506 Eh
Thermal correction to Enthalpy 0.127451 Eh
Thermal correction to Gibbs Free Energy 0.081470 Eh
Sum of electronic and zero-point Energies -2431.404860 Eh
Sum of electronic and thermal Energies -2431.395593 Eh
Sum of electronic and thermal Enthalpies -2431.394649 Eh
Sum of electronic and thermal Free Energies -2431.440629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4142 0.0307 0.0163 0.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0146 -51.8572 -56.3785 3.9210 -10.1746 1.3008

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