GENERAL INFO

Title: /Water/TS_water ch3ash2-cf3-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32391
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5AsF3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2614.77628234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5809 -0.4261 -0.0945 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5671 -57.2315 -54.1094 10.7581 -4.5273 1.7519

JOB |

Energies

Energy Value Units
SCF Done: -2614.77628234 Eh
Zero-point correction 0.060120 Eh
Thermal correction to Energy 0.069600 Eh
Thermal correction to Enthalpy 0.070545 Eh
Thermal correction to Gibbs Free Energy 0.022509 Eh
Sum of electronic and zero-point Energies -2614.716163 Eh
Sum of electronic and thermal Energies -2614.706682 Eh
Sum of electronic and thermal Enthalpies -2614.705738 Eh
Sum of electronic and thermal Free Energies -2614.753774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5809 -0.4261 -0.0945 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5671 -57.2315 -54.1094 10.7581 -4.5273 1.7519

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