GENERAL INFO

Title: 000186624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2141.75506807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1972 2.2430 0.6274 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6400 -113.5997 -117.4710 -0.8920 -1.4857 2.8072

JOB |

Energies

Energy Value Units
SCF Done: -2141.75496034 Eh
Zero-point correction 0.194823 Eh
Thermal correction to Energy 0.212662 Eh
Thermal correction to Enthalpy 0.213607 Eh
Thermal correction to Gibbs Free Energy 0.146996 Eh
Sum of electronic and zero-point Energies -2141.560137 Eh
Sum of electronic and thermal Energies -2141.542298 Eh
Sum of electronic and thermal Enthalpies -2141.541354 Eh
Sum of electronic and thermal Free Energies -2141.607964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1245 2.3060 -0.6468 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2723 -111.6112 -118.9507 0.8787 -1.5201 -0.4459

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