GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-oh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33536
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2352.87921784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7565 0.6347 -1.1650 1.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4554 -40.6060 -39.2823 12.0418 -10.6717 2.6346

JOB |

Energies

Energy Value Units
SCF Done: -2352.87921784 Eh
Zero-point correction 0.060678 Eh
Thermal correction to Energy 0.067584 Eh
Thermal correction to Enthalpy 0.068528 Eh
Thermal correction to Gibbs Free Energy 0.029931 Eh
Sum of electronic and zero-point Energies -2352.818539 Eh
Sum of electronic and thermal Energies -2352.811634 Eh
Sum of electronic and thermal Enthalpies -2352.810690 Eh
Sum of electronic and thermal Free Energies -2352.849287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7565 0.6347 -1.1650 1.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4554 -40.6060 -39.2823 12.0418 -10.6717 2.6346

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