GENERAL INFO

Title: /Water/TS_water ch3ash2-seh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32405
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6AsSe
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: -4679.22747208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6854 0.0297 -0.4172 0.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2412 -55.5040 -53.2138 13.8715 -11.3303 1.4513

JOB |

Energies

Energy Value Units
SCF Done: -4679.22747208 Eh
Zero-point correction 0.055482 Eh
Thermal correction to Energy 0.063195 Eh
Thermal correction to Enthalpy 0.064140 Eh
Thermal correction to Gibbs Free Energy 0.021520 Eh
Sum of electronic and zero-point Energies -4679.171990 Eh
Sum of electronic and thermal Energies -4679.164277 Eh
Sum of electronic and thermal Enthalpies -4679.163333 Eh
Sum of electronic and thermal Free Energies -4679.205952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6854 0.0297 -0.4172 0.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2412 -55.5040 -53.2138 13.8715 -11.3303 1.4513

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