GENERAL INFO

Title: /Water/TS_water ch3hcooo-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32288
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4IO3
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: -315.821057939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4574 0.0550 3.1702 4.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2251 -64.0401 -54.9131 -7.4594 9.8074 -1.4027

JOB |

Energies

Energy Value Units
SCF Done: -315.821057939 Eh
Zero-point correction 0.061780 Eh
Thermal correction to Energy 0.069708 Eh
Thermal correction to Enthalpy 0.070652 Eh
Thermal correction to Gibbs Free Energy 0.025496 Eh
Sum of electronic and zero-point Energies -315.759278 Eh
Sum of electronic and thermal Energies -315.751350 Eh
Sum of electronic and thermal Enthalpies -315.750406 Eh
Sum of electronic and thermal Free Energies -315.795562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4574 0.0550 3.1702 4.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2251 -64.0401 -54.9131 -7.4594 9.8074 -1.4027

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