GENERAL INFO

Title: 000006955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3219
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: -1377.07958456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5313 1.1065 0.2308 6.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2228 -83.4090 -86.2030 -2.4139 0.8774 1.0105

JOB |

Energies

Energy Value Units
SCF Done: -1377.07958028 Eh
Zero-point correction 0.097932 Eh
Thermal correction to Energy 0.108867 Eh
Thermal correction to Enthalpy 0.109811 Eh
Thermal correction to Gibbs Free Energy 0.058942 Eh
Sum of electronic and zero-point Energies -1376.981648 Eh
Sum of electronic and thermal Energies -1376.970713 Eh
Sum of electronic and thermal Enthalpies -1376.969769 Eh
Sum of electronic and thermal Free Energies -1377.020638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9168 6.4871 -1.0085 6.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6353 -74.8458 -86.5998 -1.3310 1.5168 0.3027

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