GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33309
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NO2
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: -246.914739833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0257 -2.1859 -0.8603 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7462 -31.4839 -32.8671 -2.0093 -17.0547 -2.8532

JOB |

Energies

Energy Value Units
SCF Done: -246.914739833 Eh
Zero-point correction 0.075025 Eh
Thermal correction to Energy 0.081982 Eh
Thermal correction to Enthalpy 0.082926 Eh
Thermal correction to Gibbs Free Energy 0.045264 Eh
Sum of electronic and zero-point Energies -246.839714 Eh
Sum of electronic and thermal Energies -246.832758 Eh
Sum of electronic and thermal Enthalpies -246.831814 Eh
Sum of electronic and thermal Free Energies -246.869475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0257 -2.1859 -0.8603 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7462 -31.4839 -32.8671 -2.0093 -17.0547 -2.8532

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