GENERAL INFO

Title: ch3pcl3-c6h5-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67053
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Cl3P
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1993.62996037 Eh
Zero-point correction 0.128387 Eh
Thermal correction to Energy 0.139962 Eh
Thermal correction to Enthalpy 0.140906 Eh
Thermal correction to Gibbs Free Energy 0.086472 Eh
Sum of electronic and zero-point Energies -1993.501573 Eh
Sum of electronic and thermal Energies -1993.489998 Eh
Sum of electronic and thermal Enthalpies -1993.489054 Eh
Sum of electronic and thermal Free Energies -1993.543488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0281 0.0250 0.8519 5.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0131 -103.1587 -93.7563 -1.5642 -1.1068 1.2624

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