GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33399
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: -360.300207294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1644 0.7176 5.9558 7.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8394 -46.1656 -43.9899 -7.5522 -4.4283 -5.3300

JOB |

Energies

Energy Value Units
SCF Done: -360.300207294 Eh
Zero-point correction 0.085057 Eh
Thermal correction to Energy 0.093475 Eh
Thermal correction to Enthalpy 0.094420 Eh
Thermal correction to Gibbs Free Energy 0.051681 Eh
Sum of electronic and zero-point Energies -360.215150 Eh
Sum of electronic and thermal Energies -360.206732 Eh
Sum of electronic and thermal Enthalpies -360.205788 Eh
Sum of electronic and thermal Free Energies -360.248526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1644 0.7176 5.9558 7.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8394 -46.1656 -43.9899 -7.5522 -4.4283 -5.3300

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