GENERAL INFO

Title: 000069103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -1760.31916602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -1.5601 0.0000 1.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3894 -66.4663 -85.2274 4.0822 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1760.31915724 Eh
Zero-point correction 0.076860 Eh
Thermal correction to Energy 0.087590 Eh
Thermal correction to Enthalpy 0.088534 Eh
Thermal correction to Gibbs Free Energy 0.039786 Eh
Sum of electronic and zero-point Energies -1760.242297 Eh
Sum of electronic and thermal Energies -1760.231568 Eh
Sum of electronic and thermal Enthalpies -1760.230623 Eh
Sum of electronic and thermal Free Energies -1760.279371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5137 -1.4730 0.0000 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7206 -66.5251 -85.2270 5.9591 0.0000 -0.0003

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