GENERAL INFO

Title: ch3nh3-h-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67076
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7N
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: -96.9868480770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5578 2.1267 -0.6867 11.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8228 -14.9383 -14.7435 -4.3113 1.2289 0.0338

JOB |

Energies

Energy Value Units
SCF Done: -96.9868480770 Eh
Zero-point correction 0.078434 Eh
Thermal correction to Energy 0.082843 Eh
Thermal correction to Enthalpy 0.083788 Eh
Thermal correction to Gibbs Free Energy 0.054078 Eh
Sum of electronic and zero-point Energies -96.908414 Eh
Sum of electronic and thermal Energies -96.904005 Eh
Sum of electronic and thermal Enthalpies -96.903061 Eh
Sum of electronic and thermal Free Energies -96.932770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5578 2.1267 -0.6867 11.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8228 -14.9383 -14.7435 -4.3113 1.2289 0.0338

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