GENERAL INFO

Title: /Water/TS_water ch3ash2-och3-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32398
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2392.20676733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5649 0.2506 -0.5177 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1049 -49.6301 -44.3644 14.3328 -4.8086 2.2514

JOB |

Energies

Energy Value Units
SCF Done: -2392.20676733 Eh
Zero-point correction 0.089868 Eh
Thermal correction to Energy 0.097941 Eh
Thermal correction to Enthalpy 0.098885 Eh
Thermal correction to Gibbs Free Energy 0.056587 Eh
Sum of electronic and zero-point Energies -2392.116899 Eh
Sum of electronic and thermal Energies -2392.108827 Eh
Sum of electronic and thermal Enthalpies -2392.107882 Eh
Sum of electronic and thermal Free Energies -2392.150180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5649 0.2506 -0.5177 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1049 -49.6301 -44.3644 14.3328 -4.8086 2.2514

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