GENERAL INFO

Title: /Water/TS_water ch3ash2-oh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32399
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6AsO
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: -2352.89903016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4772 0.6587 -1.2952 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2240 -40.5613 -38.9644 12.7661 -11.3839 2.7889

JOB |

Energies

Energy Value Units
SCF Done: -2352.89903016 Eh
Zero-point correction 0.060997 Eh
Thermal correction to Energy 0.067866 Eh
Thermal correction to Enthalpy 0.068810 Eh
Thermal correction to Gibbs Free Energy 0.030392 Eh
Sum of electronic and zero-point Energies -2352.838033 Eh
Sum of electronic and thermal Energies -2352.831165 Eh
Sum of electronic and thermal Enthalpies -2352.830220 Eh
Sum of electronic and thermal Free Energies -2352.868638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4772 0.6587 -1.2952 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2240 -40.5613 -38.9644 12.7661 -11.3839 2.7889

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