GENERAL INFO

Title: 000107728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 2 O 6
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: -2024.94744761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3444 -9.4899 1.7291 9.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8286 -166.5683 -154.1366 31.8719 3.8964 -2.1734

JOB |

Energies

Energy Value Units
SCF Done: -2024.94743915 Eh
Zero-point correction 0.257889 Eh
Thermal correction to Energy 0.279326 Eh
Thermal correction to Enthalpy 0.280270 Eh
Thermal correction to Gibbs Free Energy 0.206073 Eh
Sum of electronic and zero-point Energies -2024.689551 Eh
Sum of electronic and thermal Energies -2024.668113 Eh
Sum of electronic and thermal Enthalpies -2024.667169 Eh
Sum of electronic and thermal Free Energies -2024.741366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2891 9.5394 -1.4421 9.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6823 -168.1236 -154.0116 -34.1859 -4.1613 -3.1892

Report data Creative Commons License
This HTML file Creative Commons License