GENERAL INFO

Title: 000145725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 O 4
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: -1527.35437551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.0761 0.5937 1.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9984 -89.9808 -92.2917 0.0036 0.0071 -1.5068

JOB |

Energies

Energy Value Units
SCF Done: -1527.35437901 Eh
Zero-point correction 0.105457 Eh
Thermal correction to Energy 0.118408 Eh
Thermal correction to Enthalpy 0.119352 Eh
Thermal correction to Gibbs Free Energy 0.062296 Eh
Sum of electronic and zero-point Energies -1527.248922 Eh
Sum of electronic and thermal Energies -1527.235971 Eh
Sum of electronic and thermal Enthalpies -1527.235027 Eh
Sum of electronic and thermal Free Energies -1527.292083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.2291 -0.0129 1.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9997 -88.6615 -93.0269 0.0002 -0.0072 -0.0393

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