GENERAL INFO

Title: 000061078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 4 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: -2676.77225992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7312 -0.3379 -2.6045 2.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0037 -153.3475 -153.2681 -2.8636 1.1457 -2.1215

JOB |

Energies

Energy Value Units
SCF Done: -2676.77226103 Eh
Zero-point correction 0.163917 Eh
Thermal correction to Energy 0.184506 Eh
Thermal correction to Enthalpy 0.185451 Eh
Thermal correction to Gibbs Free Energy 0.109041 Eh
Sum of electronic and zero-point Energies -2676.608344 Eh
Sum of electronic and thermal Energies -2676.587755 Eh
Sum of electronic and thermal Enthalpies -2676.586810 Eh
Sum of electronic and thermal Free Energies -2676.663220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7104 -0.5251 -2.5792 2.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9859 -153.5776 -151.5835 -2.7658 1.7925 -1.8571

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