GENERAL INFO

Title: /Water/TS_water ch3ash2-ooh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32400
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6AsO2
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: -2428.06391953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3215 -0.1649 -2.0680 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4034 -44.0494 -45.4847 7.3639 -15.5202 7.2408

JOB |

Energies

Energy Value Units
SCF Done: -2428.06391953 Eh
Zero-point correction 0.065004 Eh
Thermal correction to Energy 0.073102 Eh
Thermal correction to Enthalpy 0.074046 Eh
Thermal correction to Gibbs Free Energy 0.031361 Eh
Sum of electronic and zero-point Energies -2427.998916 Eh
Sum of electronic and thermal Energies -2427.990818 Eh
Sum of electronic and thermal Enthalpies -2427.989873 Eh
Sum of electronic and thermal Free Energies -2428.032559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3215 -0.1649 -2.0680 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4034 -44.0494 -45.4847 7.3639 -15.5202 7.2408

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