GENERAL INFO

Title: ch3nh3-ooh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35185
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: -247.439542666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2386 -3.4491 2.7440 12.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7833 -24.9039 -26.3440 6.2441 2.0464 -1.0572

JOB |

Energies

Energy Value Units
SCF Done: -247.439542666 Eh
Zero-point correction 0.091813 Eh
Thermal correction to Energy 0.098673 Eh
Thermal correction to Enthalpy 0.099617 Eh
Thermal correction to Gibbs Free Energy 0.061985 Eh
Sum of electronic and zero-point Energies -247.347729 Eh
Sum of electronic and thermal Energies -247.340870 Eh
Sum of electronic and thermal Enthalpies -247.339926 Eh
Sum of electronic and thermal Free Energies -247.377558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2386 -3.4491 2.7440 12.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7833 -24.9039 -26.3440 6.2441 2.0464 -1.0572

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