GENERAL INFO

Title: 000024061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 4 O 2
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: -2375.51370000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0573 0.8548 -1.2876 2.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9729 -118.0488 -125.8459 4.4921 2.1293 0.5561

JOB |

Energies

Energy Value Units
SCF Done: -2375.51365335 Eh
Zero-point correction 0.155673 Eh
Thermal correction to Energy 0.172993 Eh
Thermal correction to Enthalpy 0.173937 Eh
Thermal correction to Gibbs Free Energy 0.106584 Eh
Sum of electronic and zero-point Energies -2375.357980 Eh
Sum of electronic and thermal Energies -2375.340661 Eh
Sum of electronic and thermal Enthalpies -2375.339716 Eh
Sum of electronic and thermal Free Energies -2375.407069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1037 0.7624 -1.2714 2.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6560 -117.5155 -125.8481 4.3936 2.5534 0.5582

Report data Creative Commons License
This HTML file Creative Commons License