GENERAL INFO

Title: 000076071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1756.89684083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5015 0.7792 -0.0046 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3801 -145.4960 -128.4101 -12.3162 0.0026 0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1756.89684936 Eh
Zero-point correction 0.162858 Eh
Thermal correction to Energy 0.178072 Eh
Thermal correction to Enthalpy 0.179016 Eh
Thermal correction to Gibbs Free Energy 0.119641 Eh
Sum of electronic and zero-point Energies -1756.733992 Eh
Sum of electronic and thermal Energies -1756.718777 Eh
Sum of electronic and thermal Enthalpies -1756.717833 Eh
Sum of electronic and thermal Free Energies -1756.777209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5135 0.7559 0.0044 1.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1551 -145.8732 -128.4101 11.6566 0.0020 -0.0190

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