GENERAL INFO

Title: /Water/TS_water ch3nhcho-seh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32297
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NOSe
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: -2611.51128161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2818 2.7194 -8.0929 8.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8298 -54.7477 -64.5060 15.3387 9.7282 -8.1888

JOB |

Energies

Energy Value Units
SCF Done: -2611.51128161 Eh
Zero-point correction 0.076932 Eh
Thermal correction to Energy 0.085081 Eh
Thermal correction to Enthalpy 0.086025 Eh
Thermal correction to Gibbs Free Energy 0.042230 Eh
Sum of electronic and zero-point Energies -2611.434350 Eh
Sum of electronic and thermal Energies -2611.426201 Eh
Sum of electronic and thermal Enthalpies -2611.425257 Eh
Sum of electronic and thermal Free Energies -2611.469052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2818 2.7194 -8.0929 8.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8299 -54.7477 -64.5060 15.3387 9.7282 -8.1888

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