GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-och2ch3-ts_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33544
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10AsO
Calculation type: Geometry optimization TS
Method(s): b3lyp - 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: -2431.52282489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0941 -0.0894 -0.1268 0.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2178 -51.3145 -56.0894 3.1776 -11.4355 1.9051

JOB |

Energies

Energy Value Units
SCF Done: -2431.52282489 Eh
Zero-point correction 0.117206 Eh
Thermal correction to Energy 0.126544 Eh
Thermal correction to Enthalpy 0.127488 Eh
Thermal correction to Gibbs Free Energy 0.081105 Eh
Sum of electronic and zero-point Energies -2431.405619 Eh
Sum of electronic and thermal Energies -2431.396281 Eh
Sum of electronic and thermal Enthalpies -2431.395337 Eh
Sum of electronic and thermal Free Energies -2431.441720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0941 -0.0894 -0.1268 0.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2178 -51.3145 -56.0894 3.1776 -11.4355 1.9051

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