GENERAL INFO

Title: /Water/TS_water ch3nh2-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32360
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8NO
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -211.079034775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 -0.4059 0.4346 0.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5299 -32.3456 -41.4147 7.2354 -14.8634 5.9963

JOB |

Energies

Energy Value Units
SCF Done: -211.079034775 Eh
Zero-point correction 0.099873 Eh
Thermal correction to Energy 0.106969 Eh
Thermal correction to Enthalpy 0.107913 Eh
Thermal correction to Gibbs Free Energy 0.069947 Eh
Sum of electronic and zero-point Energies -210.979162 Eh
Sum of electronic and thermal Energies -210.972066 Eh
Sum of electronic and thermal Enthalpies -210.971121 Eh
Sum of electronic and thermal Free Energies -211.009087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 -0.4059 0.4346 0.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5299 -32.3456 -41.4147 7.2354 -14.8634 5.9963

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