GENERAL INFO

Title: /DCM/TS_DCM ch3nh2-oh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33505
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NO
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: -171.748711570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2269 -0.3372 0.1505 0.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5016 -26.4957 -25.9425 10.7908 -11.1061 3.1225

JOB |

Energies

Energy Value Units
SCF Done: -171.748711570 Eh
Zero-point correction 0.070995 Eh
Thermal correction to Energy 0.076818 Eh
Thermal correction to Enthalpy 0.077762 Eh
Thermal correction to Gibbs Free Energy 0.043907 Eh
Sum of electronic and zero-point Energies -171.677716 Eh
Sum of electronic and thermal Energies -171.671894 Eh
Sum of electronic and thermal Enthalpies -171.670949 Eh
Sum of electronic and thermal Free Energies -171.704805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2269 -0.3372 0.1505 0.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5016 -26.4957 -25.9425 10.7908 -11.1061 3.1225

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