GENERAL INFO

Title: 000072870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45415
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: -1303.11019850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3963 2.2790 1.1134 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2640 -75.8020 -79.8640 3.3341 2.0671 1.9474

JOB |

Energies

Energy Value Units
SCF Done: -1303.11022614 Eh
Zero-point correction 0.117080 Eh
Thermal correction to Energy 0.127167 Eh
Thermal correction to Enthalpy 0.128111 Eh
Thermal correction to Gibbs Free Energy 0.079405 Eh
Sum of electronic and zero-point Energies -1302.993147 Eh
Sum of electronic and thermal Energies -1302.983059 Eh
Sum of electronic and thermal Enthalpies -1302.982115 Eh
Sum of electronic and thermal Free Energies -1303.030821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2759 1.9407 -1.9252 5.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5933 -77.8651 -78.5973 -1.8971 1.7568 -2.3727

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