GENERAL INFO

Title: /AB-DB Phenols - Triclosan 0 Phenols - Triclosan 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500638
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H7Cl3O2
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1992.53211711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2716 -1.8874 -1.2707 3.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5637 -120.9355 -104.8235 1.0606 -5.9752 -0.8932

JOB |

Energies

Energy Value Units
SCF Done: -1992.53211711 Eh
Zero-point correction 0.160402 Eh
Thermal correction to Energy 0.175366 Eh
Thermal correction to Enthalpy 0.176310 Eh
Thermal correction to Gibbs Free Energy 0.115607 Eh
Sum of electronic and zero-point Energies -1992.371715 Eh
Sum of electronic and thermal Energies -1992.356751 Eh
Sum of electronic and thermal Enthalpies -1992.355807 Eh
Sum of electronic and thermal Free Energies -1992.416511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2716 -1.8874 -1.2707 3.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5637 -120.9355 -104.8235 1.0606 -5.9752 -0.8932

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