GENERAL INFO

Title: ch3nh3-nhcho-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35092
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8N2O
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: -265.794503942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0489 -4.9485 -5.9920 12.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5495 -28.9190 -44.8156 -4.3134 15.8572 -8.2999

JOB |

Energies

Energy Value Units
SCF Done: -265.794503942 Eh
Zero-point correction 0.109622 Eh
Thermal correction to Energy 0.117567 Eh
Thermal correction to Enthalpy 0.118511 Eh
Thermal correction to Gibbs Free Energy 0.075305 Eh
Sum of electronic and zero-point Energies -265.684882 Eh
Sum of electronic and thermal Energies -265.676937 Eh
Sum of electronic and thermal Enthalpies -265.675993 Eh
Sum of electronic and thermal Free Energies -265.719199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0489 -4.9485 -5.9920 12.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5494 -28.9190 -44.8156 -4.3134 15.8572 -8.2999

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