GENERAL INFO

Title: 000071839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 3 O 4
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: -1953.41013682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7010 0.3061 1.5049 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2628 -103.9365 -97.8378 -0.5462 0.1980 7.2678

JOB |

Energies

Energy Value Units
SCF Done: -1953.41007285 Eh
Zero-point correction 0.180364 Eh
Thermal correction to Energy 0.196215 Eh
Thermal correction to Enthalpy 0.197159 Eh
Thermal correction to Gibbs Free Energy 0.136404 Eh
Sum of electronic and zero-point Energies -1953.229708 Eh
Sum of electronic and thermal Energies -1953.213858 Eh
Sum of electronic and thermal Enthalpies -1953.212914 Eh
Sum of electronic and thermal Free Energies -1953.273668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7173 0.3812 1.4373 4.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8614 -102.9369 -98.7209 -0.2272 1.2930 7.6351

Report data Creative Commons License
This HTML file Creative Commons License