GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33527
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7AsN
Calculation type: Geometry optimization TS
Method(s): b3lyp - 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: -2332.98184983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5206 1.3837 1.0441 1.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7328 -41.1876 -37.7663 12.5207 -4.1301 1.5204

JOB |

Energies

Energy Value Units
SCF Done: -2332.98184983 Eh
Zero-point correction 0.072161 Eh
Thermal correction to Energy 0.079282 Eh
Thermal correction to Enthalpy 0.080226 Eh
Thermal correction to Gibbs Free Energy 0.041328 Eh
Sum of electronic and zero-point Energies -2332.909689 Eh
Sum of electronic and thermal Energies -2332.902568 Eh
Sum of electronic and thermal Enthalpies -2332.901624 Eh
Sum of electronic and thermal Free Energies -2332.940521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5206 1.3837 1.0441 1.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7328 -41.1876 -37.7663 12.5207 -4.1301 1.5204

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