GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-nh3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33310
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7NO2
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: -247.439539389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1777 -2.4923 3.5801 11.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4462 -27.2174 -24.3658 3.7302 -2.6034 -1.6044

JOB |

Energies

Energy Value Units
SCF Done: -247.439539389 Eh
Zero-point correction 0.091761 Eh
Thermal correction to Energy 0.098632 Eh
Thermal correction to Enthalpy 0.099576 Eh
Thermal correction to Gibbs Free Energy 0.061943 Eh
Sum of electronic and zero-point Energies -247.347778 Eh
Sum of electronic and thermal Energies -247.340907 Eh
Sum of electronic and thermal Enthalpies -247.339963 Eh
Sum of electronic and thermal Free Energies -247.377597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1777 -2.4923 3.5801 11.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4462 -27.2174 -24.3658 3.7302 -2.6034 -1.6044

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