GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33534
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5AsI
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: -2288.48505206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6759 0.0073 -0.0956 6.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8674 -52.5600 -54.2210 -0.0254 -0.0728 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -2288.48505206 Eh
Zero-point correction 0.048143 Eh
Thermal correction to Energy 0.054536 Eh
Thermal correction to Enthalpy 0.055480 Eh
Thermal correction to Gibbs Free Energy 0.013960 Eh
Sum of electronic and zero-point Energies -2288.436909 Eh
Sum of electronic and thermal Energies -2288.430516 Eh
Sum of electronic and thermal Enthalpies -2288.429572 Eh
Sum of electronic and thermal Free Energies -2288.471092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6759 0.0073 -0.0956 6.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8674 -52.5600 -54.2210 -0.0254 -0.0728 0.0293

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