GENERAL INFO

Title: 000224473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl3O4
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: -1951.03867705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4441 0.1626 -1.7889 3.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5880 -94.9951 -104.7076 4.3302 -1.2843 -6.5498

JOB |

Energies

Energy Value Units
SCF Done: -1951.03864535 Eh
Zero-point correction 0.132124 Eh
Thermal correction to Energy 0.148670 Eh
Thermal correction to Enthalpy 0.149615 Eh
Thermal correction to Gibbs Free Energy 0.085395 Eh
Sum of electronic and zero-point Energies -1950.906521 Eh
Sum of electronic and thermal Energies -1950.889975 Eh
Sum of electronic and thermal Enthalpies -1950.889031 Eh
Sum of electronic and thermal Free Energies -1950.953251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4199 -0.4571 -1.7840 3.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9205 -92.1412 -105.7545 4.4759 1.2512 -6.0586

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