GENERAL INFO

Title: 000182056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 4 N 1 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: -2504.43698691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4898 2.2575 -1.1521 2.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6907 -147.9267 -132.3037 0.3650 3.1368 0.1340

JOB |

Energies

Energy Value Units
SCF Done: -2504.43698838 Eh
Zero-point correction 0.140235 Eh
Thermal correction to Energy 0.157382 Eh
Thermal correction to Enthalpy 0.158326 Eh
Thermal correction to Gibbs Free Energy 0.092137 Eh
Sum of electronic and zero-point Energies -2504.296754 Eh
Sum of electronic and thermal Energies -2504.279606 Eh
Sum of electronic and thermal Enthalpies -2504.278662 Eh
Sum of electronic and thermal Free Energies -2504.344851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4171 -1.7326 -1.9069 2.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6620 -146.9008 -134.4082 1.1142 -2.7001 -6.0289

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