GENERAL INFO

Title: 000247822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl6O2
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: -3255.00873529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5058 2.4611 1.4798 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7697 -138.0562 -141.8094 12.9119 3.3561 -0.1424

JOB |

Energies

Energy Value Units
SCF Done: -3255.00877119 Eh
Zero-point correction 0.110052 Eh
Thermal correction to Energy 0.128009 Eh
Thermal correction to Enthalpy 0.128953 Eh
Thermal correction to Gibbs Free Energy 0.058251 Eh
Sum of electronic and zero-point Energies -3254.898719 Eh
Sum of electronic and thermal Energies -3254.880762 Eh
Sum of electronic and thermal Enthalpies -3254.879818 Eh
Sum of electronic and thermal Free Energies -3254.950520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3287 -2.5644 -1.4737 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2024 -135.3569 -141.8347 -13.9745 -3.5989 0.2310

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