GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33541
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5AsN
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2369.91164512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9394 -0.4325 0.8345 3.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0593 -44.4397 -43.4776 10.6793 -5.3176 2.3411

JOB |

Energies

Energy Value Units
SCF Done: -2369.91164512 Eh
Zero-point correction 0.055627 Eh
Thermal correction to Energy 0.063421 Eh
Thermal correction to Enthalpy 0.064365 Eh
Thermal correction to Gibbs Free Energy 0.021636 Eh
Sum of electronic and zero-point Energies -2369.856018 Eh
Sum of electronic and thermal Energies -2369.848224 Eh
Sum of electronic and thermal Enthalpies -2369.847280 Eh
Sum of electronic and thermal Free Energies -2369.890009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9394 -0.4325 0.8345 3.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0593 -44.4397 -43.4776 10.6793 -5.3176 2.3411

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