GENERAL INFO

Title: 000168006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 1
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: -1303.11578748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1594 -4.9483 -0.0037 5.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2179 -74.8896 -78.6520 -2.5616 0.0144 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1303.11584009 Eh
Zero-point correction 0.116736 Eh
Thermal correction to Energy 0.126970 Eh
Thermal correction to Enthalpy 0.127914 Eh
Thermal correction to Gibbs Free Energy 0.078911 Eh
Sum of electronic and zero-point Energies -1302.999104 Eh
Sum of electronic and thermal Energies -1302.988870 Eh
Sum of electronic and thermal Enthalpies -1302.987926 Eh
Sum of electronic and thermal Free Energies -1303.036929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 5.1182 0.0014 5.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2292 -73.6177 -78.6516 -2.7289 -0.0031 -0.0042

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