GENERAL INFO

Title: /Water/TS_water ch3nhcho-nch33-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33457
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H14N2O
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: -383.747514945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6432 -5.3371 -6.0203 12.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9657 -48.7734 -63.5776 -3.3977 15.3257 -8.8948

JOB |

Energies

Energy Value Units
SCF Done: -383.747514945 Eh
Zero-point correction 0.195159 Eh
Thermal correction to Energy 0.206245 Eh
Thermal correction to Enthalpy 0.207190 Eh
Thermal correction to Gibbs Free Energy 0.157773 Eh
Sum of electronic and zero-point Energies -383.552356 Eh
Sum of electronic and thermal Energies -383.541270 Eh
Sum of electronic and thermal Enthalpies -383.540325 Eh
Sum of electronic and thermal Free Energies -383.589742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6432 -5.3371 -6.0203 12.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9657 -48.7734 -63.5776 -3.3977 15.3257 -8.8948

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