GENERAL INFO

Title: 000007488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -1377.09308304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6778 -78.5944 -82.3301 3.8123 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1377.09300671 Eh
Zero-point correction 0.098531 Eh
Thermal correction to Energy 0.109330 Eh
Thermal correction to Enthalpy 0.110275 Eh
Thermal correction to Gibbs Free Energy 0.059400 Eh
Sum of electronic and zero-point Energies -1376.994476 Eh
Sum of electronic and thermal Energies -1376.983676 Eh
Sum of electronic and thermal Enthalpies -1376.982732 Eh
Sum of electronic and thermal Free Energies -1377.033607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1126 -80.1577 -82.3312 7.8873 0.0007 -0.0004

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