GENERAL INFO

Title: ch3nch-nh3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67079
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7N2
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: -189.742721496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2459 -0.0025 -0.0227 7.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
24.6025 -22.0789 -22.0792 -0.1932 0.0921 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -189.742721496 Eh
Zero-point correction 0.092753 Eh
Thermal correction to Energy 0.099860 Eh
Thermal correction to Enthalpy 0.100804 Eh
Thermal correction to Gibbs Free Energy 0.062889 Eh
Sum of electronic and zero-point Energies -189.649968 Eh
Sum of electronic and thermal Energies -189.642862 Eh
Sum of electronic and thermal Enthalpies -189.641917 Eh
Sum of electronic and thermal Free Energies -189.679832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2459 -0.0025 -0.0227 7.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
24.6025 -22.0789 -22.0792 -0.1932 0.0921 0.0012

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