GENERAL INFO

Title: /Water/TS_water ch3hcooo-seh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32295
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O3Se
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: -2706.55558158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4166 -0.6798 4.5080 7.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9554 -60.8638 -52.5333 -4.8705 4.2212 -5.2658

JOB |

Energies

Energy Value Units
SCF Done: -2706.55558158 Eh
Zero-point correction 0.068639 Eh
Thermal correction to Energy 0.077440 Eh
Thermal correction to Enthalpy 0.078385 Eh
Thermal correction to Gibbs Free Energy 0.032432 Eh
Sum of electronic and zero-point Energies -2706.486943 Eh
Sum of electronic and thermal Energies -2706.478141 Eh
Sum of electronic and thermal Enthalpies -2706.477197 Eh
Sum of electronic and thermal Free Energies -2706.523150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4166 -0.6798 4.5080 7.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9554 -60.8638 -52.5333 -4.8705 4.2212 -5.2658

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