GENERAL INFO

Title: ch3pcl3-nh3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67066
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6Cl3NP
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1818.39915513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4438 0.0323 0.1421 10.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2463 -59.2570 -59.3065 0.1233 0.1533 0.0024

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Energies

Energy Value Units
SCF Done: -1818.39915513 Eh
Zero-point correction 0.079855 Eh
Thermal correction to Energy 0.090167 Eh
Thermal correction to Enthalpy 0.091111 Eh
Thermal correction to Gibbs Free Energy 0.042378 Eh
Sum of electronic and zero-point Energies -1818.319300 Eh
Sum of electronic and thermal Energies -1818.308988 Eh
Sum of electronic and thermal Enthalpies -1818.308044 Eh
Sum of electronic and thermal Free Energies -1818.356778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4438 0.0323 0.1421 10.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2463 -59.2570 -59.3065 0.1233 0.1533 0.0024

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