GENERAL INFO

Title: ch3nh3-ash2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35102
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH8AsN
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: -2333.50541905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9758 -1.0859 1.0382 14.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1411 -33.5036 -35.5932 1.2143 -4.6368 0.0898

JOB |

Energies

Energy Value Units
SCF Done: -2333.50541905 Eh
Zero-point correction 0.088116 Eh
Thermal correction to Energy 0.095368 Eh
Thermal correction to Enthalpy 0.096313 Eh
Thermal correction to Gibbs Free Energy 0.057049 Eh
Sum of electronic and zero-point Energies -2333.417303 Eh
Sum of electronic and thermal Energies -2333.410051 Eh
Sum of electronic and thermal Enthalpies -2333.409106 Eh
Sum of electronic and thermal Free Energies -2333.448370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9758 -1.0859 1.0382 14.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1411 -33.5036 -35.5932 1.2143 -4.6368 0.0898

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