GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-ph2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33528
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7AsP
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: -2619.60997120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6442 -0.5426 -0.7104 1.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9217 -48.5945 -49.3571 10.6987 -9.6799 2.3285

JOB |

Energies

Energy Value Units
SCF Done: -2619.60997120 Eh
Zero-point correction 0.064287 Eh
Thermal correction to Energy 0.072175 Eh
Thermal correction to Enthalpy 0.073120 Eh
Thermal correction to Gibbs Free Energy 0.031160 Eh
Sum of electronic and zero-point Energies -2619.545684 Eh
Sum of electronic and thermal Energies -2619.537796 Eh
Sum of electronic and thermal Enthalpies -2619.536852 Eh
Sum of electronic and thermal Free Energies -2619.578811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6442 -0.5426 -0.7104 1.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9217 -48.5945 -49.3571 10.6987 -9.6799 2.3285

Report data Creative Commons License
This HTML file Creative Commons License