GENERAL INFO

Title: ch3nh3-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35094
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H9NO
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -211.598601976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1467 2.9626 -4.4203 11.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1340 -28.5246 -31.0556 4.0650 -6.3853 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -211.598601976 Eh
Zero-point correction 0.115941 Eh
Thermal correction to Energy 0.123047 Eh
Thermal correction to Enthalpy 0.123991 Eh
Thermal correction to Gibbs Free Energy 0.085802 Eh
Sum of electronic and zero-point Energies -211.482661 Eh
Sum of electronic and thermal Energies -211.475555 Eh
Sum of electronic and thermal Enthalpies -211.474611 Eh
Sum of electronic and thermal Free Energies -211.512800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1467 2.9626 -4.4203 11.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1340 -28.5246 -31.0556 4.0650 -6.3853 2.7704

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