GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-cl-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33533
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5AsCl
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

Full point group
Full point group C1 NOp 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: -2737.32025294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5252 0.0001 -0.0022 0.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7102 -43.9558 -45.5988 0.0003 0.5942 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2737.32025294 Eh
Zero-point correction 0.049129 Eh
Thermal correction to Energy 0.055120 Eh
Thermal correction to Enthalpy 0.056064 Eh
Thermal correction to Gibbs Free Energy 0.018131 Eh
Sum of electronic and zero-point Energies -2737.271123 Eh
Sum of electronic and thermal Energies -2737.265133 Eh
Sum of electronic and thermal Enthalpies -2737.264189 Eh
Sum of electronic and thermal Free Energies -2737.302122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5252 0.0001 -0.0022 0.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7102 -43.9558 -45.5988 0.0003 0.5942 0.0002

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