GENERAL INFO

Title: 000243221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2O2
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: -1378.25659020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2815 -2.2459 -0.2291 3.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0577 -80.4609 -86.0832 -4.9883 -0.6882 1.7655

JOB |

Energies

Energy Value Units
SCF Done: -1378.25656212 Eh
Zero-point correction 0.120827 Eh
Thermal correction to Energy 0.132027 Eh
Thermal correction to Enthalpy 0.132972 Eh
Thermal correction to Gibbs Free Energy 0.080064 Eh
Sum of electronic and zero-point Energies -1378.135735 Eh
Sum of electronic and thermal Energies -1378.124535 Eh
Sum of electronic and thermal Enthalpies -1378.123591 Eh
Sum of electronic and thermal Free Energies -1378.176498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3887 1.5401 -1.4165 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2552 -82.5058 -83.0873 2.0263 -2.2882 -3.6724

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