GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-ash2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33542
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7As2
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: -4514.11869229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3556 -0.4819 -0.0762 1.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5058 -53.7600 -53.6698 11.0451 -7.9023 2.0895

JOB |

Energies

Energy Value Units
SCF Done: -4514.11869229 Eh
Zero-point correction 0.062448 Eh
Thermal correction to Energy 0.070553 Eh
Thermal correction to Enthalpy 0.071497 Eh
Thermal correction to Gibbs Free Energy 0.028143 Eh
Sum of electronic and zero-point Energies -4514.056245 Eh
Sum of electronic and thermal Energies -4514.048140 Eh
Sum of electronic and thermal Enthalpies -4514.047196 Eh
Sum of electronic and thermal Free Energies -4514.090549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3556 -0.4819 -0.0762 1.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5058 -53.7600 -53.6698 11.0451 -7.9023 2.0895

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