GENERAL INFO

Title: /Water/TS_water ch3seh-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32305
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5OSe
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2518.00763746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5986 3.0834 -0.0004 6.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0819 -32.2492 -39.6392 7.1896 -0.0031 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2518.00763746 Eh
Zero-point correction 0.053867 Eh
Thermal correction to Energy 0.060317 Eh
Thermal correction to Enthalpy 0.061261 Eh
Thermal correction to Gibbs Free Energy 0.023666 Eh
Sum of electronic and zero-point Energies -2517.953771 Eh
Sum of electronic and thermal Energies -2517.947321 Eh
Sum of electronic and thermal Enthalpies -2517.946376 Eh
Sum of electronic and thermal Free Energies -2517.983971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5986 3.0834 -0.0004 6.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0819 -32.2492 -39.6392 7.1896 -0.0031 0.0010

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