GENERAL INFO

Title: 000057480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1948.67775671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9303 0.9620 1.3454 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7886 -104.5753 -104.6849 0.6921 -7.1967 0.3171

JOB |

Energies

Energy Value Units
SCF Done: -1948.67773808 Eh
Zero-point correction 0.090230 Eh
Thermal correction to Energy 0.103204 Eh
Thermal correction to Enthalpy 0.104149 Eh
Thermal correction to Gibbs Free Energy 0.050115 Eh
Sum of electronic and zero-point Energies -1948.587508 Eh
Sum of electronic and thermal Energies -1948.574534 Eh
Sum of electronic and thermal Enthalpies -1948.573589 Eh
Sum of electronic and thermal Free Energies -1948.627623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9352 0.8950 1.3808 3.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6579 -96.9830 -104.8975 -11.3839 5.6564 -4.0598

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