GENERAL INFO

Title: ch3cooch3-bpin-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67097
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H10BO4
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: -522.522833483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0385 -1.6363 3.0394 6.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3253 -72.3476 -73.4159 1.4253 22.5282 -1.6623

JOB |

Energies

Energy Value Units
SCF Done: -522.522833484 Eh
Zero-point correction 0.152807 Eh
Thermal correction to Energy 0.165295 Eh
Thermal correction to Enthalpy 0.166240 Eh
Thermal correction to Gibbs Free Energy 0.110660 Eh
Sum of electronic and zero-point Energies -522.370026 Eh
Sum of electronic and thermal Energies -522.357538 Eh
Sum of electronic and thermal Enthalpies -522.356594 Eh
Sum of electronic and thermal Free Energies -522.412174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0385 -1.6363 3.0394 6.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3253 -72.3476 -73.4159 1.4253 22.5282 -1.6623

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