GENERAL INFO

Title: 000094788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 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: -1378.28173677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7005 -0.1414 1.3172 1.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3609 -81.5116 -86.9893 8.3166 1.8334 3.3052

JOB |

Energies

Energy Value Units
SCF Done: -1378.28174983 Eh
Zero-point correction 0.120577 Eh
Thermal correction to Energy 0.131958 Eh
Thermal correction to Enthalpy 0.132902 Eh
Thermal correction to Gibbs Free Energy 0.080769 Eh
Sum of electronic and zero-point Energies -1378.161173 Eh
Sum of electronic and thermal Energies -1378.149792 Eh
Sum of electronic and thermal Enthalpies -1378.148848 Eh
Sum of electronic and thermal Free Energies -1378.200980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6930 -0.1151 -1.3237 1.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9473 -76.4237 -87.3313 -8.7560 -0.7186 3.3843

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