GENERAL INFO

Title: 000056826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 O 2
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: -3369.16090244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0489 -0.2348 -0.0004 1.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4367 -165.8335 -153.3538 3.4472 -0.0017 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -3369.16091559 Eh
Zero-point correction 0.126840 Eh
Thermal correction to Energy 0.146306 Eh
Thermal correction to Enthalpy 0.147250 Eh
Thermal correction to Gibbs Free Energy 0.075084 Eh
Sum of electronic and zero-point Energies -3369.034076 Eh
Sum of electronic and thermal Energies -3369.014610 Eh
Sum of electronic and thermal Enthalpies -3369.013666 Eh
Sum of electronic and thermal Free Energies -3369.085831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0555 0.2022 0.0003 1.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1258 -166.0132 -153.3547 -2.7582 0.0023 0.0032

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