GENERAL INFO

Title: 000248089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2O4
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: -1758.10847987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2717 -0.9217 0.2651 3.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3856 -120.3328 -130.5688 8.4877 0.9101 0.5606

JOB |

Energies

Energy Value Units
SCF Done: -1758.10857526 Eh
Zero-point correction 0.185707 Eh
Thermal correction to Energy 0.203250 Eh
Thermal correction to Enthalpy 0.204194 Eh
Thermal correction to Gibbs Free Energy 0.137414 Eh
Sum of electronic and zero-point Energies -1757.922868 Eh
Sum of electronic and thermal Energies -1757.905325 Eh
Sum of electronic and thermal Enthalpies -1757.904381 Eh
Sum of electronic and thermal Free Energies -1757.971162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3406 -0.6801 0.0097 3.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9190 -118.8197 -130.6143 7.8800 0.0262 -0.0406

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