GENERAL INFO

Title: ch3nh3-nch33-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35089
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H15N2
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: -270.849228369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6965 0.4257 0.2123 0.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2731 -35.2578 -35.0465 -1.3839 2.5027 -0.1914

JOB |

Energies

Energy Value Units
SCF Done: -270.849228369 Eh
Zero-point correction 0.199534 Eh
Thermal correction to Energy 0.209025 Eh
Thermal correction to Enthalpy 0.209969 Eh
Thermal correction to Gibbs Free Energy 0.166596 Eh
Sum of electronic and zero-point Energies -270.649695 Eh
Sum of electronic and thermal Energies -270.640204 Eh
Sum of electronic and thermal Enthalpies -270.639260 Eh
Sum of electronic and thermal Free Energies -270.682633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6965 0.4257 0.2123 0.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2730 -35.2578 -35.0465 -1.3839 2.5027 -0.1914

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