GENERAL INFO

Title: 000150857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1758.03019040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0003 0.0000 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4530 -134.0990 -130.7342 -20.9951 0.0494 -0.0519

JOB |

Energies

Energy Value Units
SCF Done: -1758.03014025 Eh
Zero-point correction 0.183785 Eh
Thermal correction to Energy 0.201846 Eh
Thermal correction to Enthalpy 0.202790 Eh
Thermal correction to Gibbs Free Energy 0.132875 Eh
Sum of electronic and zero-point Energies -1757.846355 Eh
Sum of electronic and thermal Energies -1757.828294 Eh
Sum of electronic and thermal Enthalpies -1757.827350 Eh
Sum of electronic and thermal Free Energies -1757.897265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0004 0.0000 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3881 -128.1740 -130.7329 -25.6651 0.0349 -0.0652

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