GENERAL INFO

Title: 000110971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 3 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: -2179.85410766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1373 -0.5340 -0.7294 8.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9986 -117.7198 -126.4283 -0.3714 0.2280 1.6105

JOB |

Energies

Energy Value Units
SCF Done: -2179.85410873 Eh
Zero-point correction 0.200391 Eh
Thermal correction to Energy 0.219398 Eh
Thermal correction to Enthalpy 0.220342 Eh
Thermal correction to Gibbs Free Energy 0.149119 Eh
Sum of electronic and zero-point Energies -2179.653718 Eh
Sum of electronic and thermal Energies -2179.634710 Eh
Sum of electronic and thermal Enthalpies -2179.633766 Eh
Sum of electronic and thermal Free Energies -2179.704990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1494 -0.5137 -0.6000 8.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5340 -117.6464 -126.4937 0.1523 0.6114 1.4591

Report data Creative Commons License
This HTML file Creative Commons License