GENERAL INFO

Title: /Water/TS_water ch3ash2-och2ch3-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32397
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2431.53496055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2584 0.2634 -0.5757 1.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0495 -51.1199 -55.9634 4.4452 -13.0828 1.3066

JOB |

Energies

Energy Value Units
SCF Done: -2431.53496055 Eh
Zero-point correction 0.118234 Eh
Thermal correction to Energy 0.127571 Eh
Thermal correction to Enthalpy 0.128515 Eh
Thermal correction to Gibbs Free Energy 0.082076 Eh
Sum of electronic and zero-point Energies -2431.416727 Eh
Sum of electronic and thermal Energies -2431.407389 Eh
Sum of electronic and thermal Enthalpies -2431.406445 Eh
Sum of electronic and thermal Free Energies -2431.452884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2584 0.2634 -0.5757 1.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0495 -51.1199 -55.9634 4.4452 -13.0828 1.3066

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