GENERAL INFO

Title: /Water/TS_water ch3c6h5-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32389
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Cl
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

Full point group
Full point group C1 NOp 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: -731.899495169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0125 -1.1561 -0.2513 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2723 -59.1935 -64.5883 -1.9650 -1.0031 -0.2998

JOB |

Energies

Energy Value Units
SCF Done: -731.899495169 Eh
Zero-point correction 0.123696 Eh
Thermal correction to Energy 0.132457 Eh
Thermal correction to Enthalpy 0.133401 Eh
Thermal correction to Gibbs Free Energy 0.086778 Eh
Sum of electronic and zero-point Energies -731.775800 Eh
Sum of electronic and thermal Energies -731.767038 Eh
Sum of electronic and thermal Enthalpies -731.766094 Eh
Sum of electronic and thermal Free Energies -731.812717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0125 -1.1561 -0.2513 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2723 -59.1935 -64.5883 -1.9650 -1.0031 -0.2998

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