GENERAL INFO

Title: 000234233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl3O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2026.92360849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9428 -2.4753 -1.2870 4.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4269 -120.7125 -119.2997 0.1283 1.2257 -0.3366

JOB |

Energies

Energy Value Units
SCF Done: -2026.92364186 Eh
Zero-point correction 0.131782 Eh
Thermal correction to Energy 0.147101 Eh
Thermal correction to Enthalpy 0.148046 Eh
Thermal correction to Gibbs Free Energy 0.086073 Eh
Sum of electronic and zero-point Energies -2026.791860 Eh
Sum of electronic and thermal Energies -2026.776540 Eh
Sum of electronic and thermal Enthalpies -2026.775596 Eh
Sum of electronic and thermal Free Energies -2026.837568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9830 2.7324 0.0143 4.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6319 -120.6746 -119.3406 2.0121 0.0517 -0.0036

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