GENERAL INFO

Title: 000251540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5Cl3O3
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: -1798.61936058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0097 -0.4305 -0.9608 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1761 -91.0453 -84.9390 2.8620 -2.2072 1.5397

JOB |

Energies

Energy Value Units
SCF Done: -1798.61938101 Eh
Zero-point correction 0.096102 Eh
Thermal correction to Energy 0.108616 Eh
Thermal correction to Enthalpy 0.109560 Eh
Thermal correction to Gibbs Free Energy 0.054023 Eh
Sum of electronic and zero-point Energies -1798.523279 Eh
Sum of electronic and thermal Energies -1798.510765 Eh
Sum of electronic and thermal Enthalpies -1798.509821 Eh
Sum of electronic and thermal Free Energies -1798.565358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9648 0.1892 1.1189 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7404 -91.5510 -84.5250 -3.1827 2.2091 -0.4864

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