GENERAL INFO

Title: 000044216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 4
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: -1069.16754979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0652 -0.5711 1.1739 4.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6826 -71.2213 -82.9494 13.4065 -5.1463 1.7131

JOB |

Energies

Energy Value Units
SCF Done: -1069.16755371 Eh
Zero-point correction 0.137009 Eh
Thermal correction to Energy 0.149819 Eh
Thermal correction to Enthalpy 0.150763 Eh
Thermal correction to Gibbs Free Energy 0.096658 Eh
Sum of electronic and zero-point Energies -1069.030544 Eh
Sum of electronic and thermal Energies -1069.017735 Eh
Sum of electronic and thermal Enthalpies -1069.016791 Eh
Sum of electronic and thermal Free Energies -1069.070895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9034 -1.3870 1.0332 4.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2957 -66.9843 -83.2432 10.8277 -4.7034 1.9830

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