GENERAL INFO

Title: 000075086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 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: -1068.02237867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.0340 0.0000 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6584 -73.9930 -81.3105 0.0002 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1068.02237867 Eh
Zero-point correction 0.116138 Eh
Thermal correction to Energy 0.127715 Eh
Thermal correction to Enthalpy 0.128659 Eh
Thermal correction to Gibbs Free Energy 0.077178 Eh
Sum of electronic and zero-point Energies -1067.906241 Eh
Sum of electronic and thermal Energies -1067.894664 Eh
Sum of electronic and thermal Enthalpies -1067.893720 Eh
Sum of electronic and thermal Free Energies -1067.945201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0340 0.0000 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6584 -72.3717 -81.3105 0.0000 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License