GENERAL INFO

Title: 000284970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl3O2
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: -1837.61954178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0817 0.0004 -0.7692 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3132 -86.3948 -103.1057 -0.0019 -1.2356 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1837.61955730 Eh
Zero-point correction 0.109873 Eh
Thermal correction to Energy 0.121626 Eh
Thermal correction to Enthalpy 0.122570 Eh
Thermal correction to Gibbs Free Energy 0.069161 Eh
Sum of electronic and zero-point Energies -1837.509684 Eh
Sum of electronic and thermal Energies -1837.497932 Eh
Sum of electronic and thermal Enthalpies -1837.496988 Eh
Sum of electronic and thermal Free Energies -1837.550397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0676 0.0018 -0.8236 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3150 -86.3948 -103.2348 -0.0013 -0.4579 0.0231

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