GENERAL INFO

Title: /Water/TS_water ch3ash2-f-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32409
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5AsF
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: -2376.94529926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3283 -0.0002 0.0364 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3439 -34.8748 -36.5575 -0.0002 0.9396 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2376.94529926 Eh
Zero-point correction 0.050121 Eh
Thermal correction to Energy 0.055643 Eh
Thermal correction to Enthalpy 0.056588 Eh
Thermal correction to Gibbs Free Energy 0.020772 Eh
Sum of electronic and zero-point Energies -2376.895178 Eh
Sum of electronic and thermal Energies -2376.889656 Eh
Sum of electronic and thermal Enthalpies -2376.888712 Eh
Sum of electronic and thermal Free Energies -2376.924527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3283 -0.0002 0.0364 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3439 -34.8748 -36.5575 -0.0002 0.9396 -0.0001

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