GENERAL INFO

Title: 000158761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 4 O 3
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: -2411.38157491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3338 1.5515 3.2741 4.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7504 -117.0128 -123.1576 -2.3849 -4.6959 4.6058

JOB |

Energies

Energy Value Units
SCF Done: -2411.38158632 Eh
Zero-point correction 0.130860 Eh
Thermal correction to Energy 0.148421 Eh
Thermal correction to Enthalpy 0.149365 Eh
Thermal correction to Gibbs Free Energy 0.082287 Eh
Sum of electronic and zero-point Energies -2411.250726 Eh
Sum of electronic and thermal Energies -2411.233166 Eh
Sum of electronic and thermal Enthalpies -2411.232222 Eh
Sum of electronic and thermal Free Energies -2411.299299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4504 1.4734 -3.1881 4.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2369 -116.8519 -123.1883 3.8295 -5.4780 -5.3423

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