GENERAL INFO

Title: 000185930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 O 2
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: -1837.63888413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5502 0.0020 -1.9024 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5368 -92.5702 -101.8346 0.0104 -4.7350 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1837.63888401 Eh
Zero-point correction 0.109413 Eh
Thermal correction to Energy 0.121739 Eh
Thermal correction to Enthalpy 0.122684 Eh
Thermal correction to Gibbs Free Energy 0.068812 Eh
Sum of electronic and zero-point Energies -1837.529471 Eh
Sum of electronic and thermal Energies -1837.517145 Eh
Sum of electronic and thermal Enthalpies -1837.516200 Eh
Sum of electronic and thermal Free Energies -1837.570072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5478 0.0037 -1.9068 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5226 -92.5702 -101.6887 0.0168 -5.9607 0.0051

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