GENERAL INFO

Title: 000116143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1799.58428712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7603 1.4927 -0.0636 1.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9683 -90.6721 -91.3228 -5.3479 0.1264 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1799.58428450 Eh
Zero-point correction 0.104646 Eh
Thermal correction to Energy 0.116138 Eh
Thermal correction to Enthalpy 0.117082 Eh
Thermal correction to Gibbs Free Energy 0.066659 Eh
Sum of electronic and zero-point Energies -1799.479638 Eh
Sum of electronic and thermal Energies -1799.468147 Eh
Sum of electronic and thermal Enthalpies -1799.467202 Eh
Sum of electronic and thermal Free Energies -1799.517625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4343 -0.8647 0.0644 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7655 -93.9009 -91.3227 -0.2242 -0.1098 0.0741

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