GENERAL INFO

Title: 000221434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl4O2
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: -2336.26256816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9219 -0.8198 1.3577 2.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1600 -111.4389 -119.3341 4.3492 3.1948 0.8254

JOB |

Energies

Energy Value Units
SCF Done: -2336.26250369 Eh
Zero-point correction 0.127752 Eh
Thermal correction to Energy 0.143696 Eh
Thermal correction to Enthalpy 0.144641 Eh
Thermal correction to Gibbs Free Energy 0.080701 Eh
Sum of electronic and zero-point Energies -2336.134751 Eh
Sum of electronic and thermal Energies -2336.118807 Eh
Sum of electronic and thermal Enthalpies -2336.117863 Eh
Sum of electronic and thermal Free Energies -2336.181802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9832 0.7062 -1.3336 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2429 -110.7831 -119.3414 -4.4546 -3.5413 0.9656

Report data Creative Commons License
This HTML file Creative Commons License