GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-nhcho-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33311
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NO3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -360.326534434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3736 0.7284 -2.8712 5.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1021 -43.8887 -51.5419 8.0362 -31.6094 3.9843

JOB |

Energies

Energy Value Units
SCF Done: -360.326534434 Eh
Zero-point correction 0.086685 Eh
Thermal correction to Energy 0.095239 Eh
Thermal correction to Enthalpy 0.096183 Eh
Thermal correction to Gibbs Free Energy 0.052381 Eh
Sum of electronic and zero-point Energies -360.239850 Eh
Sum of electronic and thermal Energies -360.231295 Eh
Sum of electronic and thermal Enthalpies -360.230351 Eh
Sum of electronic and thermal Free Energies -360.274154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3736 0.7284 -2.8712 5.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1021 -43.8887 -51.5419 8.0362 -31.6094 3.9843

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