GENERAL INFO

Title: 000178005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 O 1
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: -3294.03732965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9474 0.2539 1.2348 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0510 -152.3669 -149.8065 -2.7803 8.2630 -0.1819

JOB |

Energies

Energy Value Units
SCF Done: -3294.03732247 Eh
Zero-point correction 0.123857 Eh
Thermal correction to Energy 0.142004 Eh
Thermal correction to Enthalpy 0.142948 Eh
Thermal correction to Gibbs Free Energy 0.075071 Eh
Sum of electronic and zero-point Energies -3293.913466 Eh
Sum of electronic and thermal Energies -3293.895319 Eh
Sum of electronic and thermal Enthalpies -3293.894375 Eh
Sum of electronic and thermal Free Energies -3293.962251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9576 -0.5687 1.1166 1.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4957 -151.2481 -151.1181 -7.3619 5.0933 -1.1187

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