GENERAL INFO

Title: ch3nh3-ash2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35169
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2333.50557884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2177 -1.1017 0.9988 14.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8248 -33.6557 -35.6902 1.1656 -4.5081 0.0690

JOB |

Energies

Energy Value Units
SCF Done: -2333.50557884 Eh
Zero-point correction 0.088414 Eh
Thermal correction to Energy 0.095625 Eh
Thermal correction to Enthalpy 0.096569 Eh
Thermal correction to Gibbs Free Energy 0.057305 Eh
Sum of electronic and zero-point Energies -2333.417164 Eh
Sum of electronic and thermal Energies -2333.409954 Eh
Sum of electronic and thermal Enthalpies -2333.409010 Eh
Sum of electronic and thermal Free Energies -2333.448274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2177 -1.1017 0.9988 14.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8248 -33.6557 -35.6902 1.1656 -4.5081 0.0690

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