GENERAL INFO

Title: 000037055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23410
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: -1378.26562936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7154 2.9716 0.2882 3.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7019 -81.6068 -83.8817 8.7110 1.1668 0.2965

JOB |

Energies

Energy Value Units
SCF Done: -1378.26564109 Eh
Zero-point correction 0.120219 Eh
Thermal correction to Energy 0.131943 Eh
Thermal correction to Enthalpy 0.132887 Eh
Thermal correction to Gibbs Free Energy 0.080096 Eh
Sum of electronic and zero-point Energies -1378.145422 Eh
Sum of electronic and thermal Energies -1378.133698 Eh
Sum of electronic and thermal Enthalpies -1378.132754 Eh
Sum of electronic and thermal Free Energies -1378.185545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 -3.0072 -0.0631 3.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9311 -79.5475 -83.9552 -9.8692 -0.3308 -0.3199

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