GENERAL INFO

Title: 000013891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 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: -993.796401855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2094 -0.2706 0.0057 3.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7149 -91.4100 -81.8011 -8.3675 -0.0159 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -993.796383586 Eh
Zero-point correction 0.120127 Eh
Thermal correction to Energy 0.130204 Eh
Thermal correction to Enthalpy 0.131148 Eh
Thermal correction to Gibbs Free Energy 0.083768 Eh
Sum of electronic and zero-point Energies -993.676257 Eh
Sum of electronic and thermal Energies -993.666179 Eh
Sum of electronic and thermal Enthalpies -993.665235 Eh
Sum of electronic and thermal Free Energies -993.712615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1822 -0.4979 0.0043 3.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6356 -90.1474 -81.8004 -9.8511 -0.0188 0.0002

Report data Creative Commons License
This HTML file Creative Commons License