GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-nch33-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33398
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13NO3
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -478.788335580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2180 -1.9892 1.9791 10.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5609 -62.4999 -54.5859 -1.0193 6.8634 -2.1886

JOB |

Energies

Energy Value Units
SCF Done: -478.788335580 Eh
Zero-point correction 0.186748 Eh
Thermal correction to Energy 0.198441 Eh
Thermal correction to Enthalpy 0.199385 Eh
Thermal correction to Gibbs Free Energy 0.148052 Eh
Sum of electronic and zero-point Energies -478.601588 Eh
Sum of electronic and thermal Energies -478.589894 Eh
Sum of electronic and thermal Enthalpies -478.588950 Eh
Sum of electronic and thermal Free Energies -478.640284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2180 -1.9892 1.9791 10.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5609 -62.4999 -54.5859 -1.0193 6.8634 -2.1886

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