GENERAL INFO

Title: 000188182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 1 O 8
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: -1793.16688496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4743 -7.7959 3.3110 8.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1364 -164.6966 -166.8293 40.6043 8.2134 6.7844

JOB |

Energies

Energy Value Units
SCF Done: -1793.16686941 Eh
Zero-point correction 0.308458 Eh
Thermal correction to Energy 0.333062 Eh
Thermal correction to Enthalpy 0.334006 Eh
Thermal correction to Gibbs Free Energy 0.250095 Eh
Sum of electronic and zero-point Energies -1792.858412 Eh
Sum of electronic and thermal Energies -1792.833807 Eh
Sum of electronic and thermal Enthalpies -1792.832863 Eh
Sum of electronic and thermal Free Energies -1792.916775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0589 5.3779 6.5603 8.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7676 -151.2048 -170.8252 32.7151 14.1898 -2.0179

Report data Creative Commons License
This HTML file Creative Commons License