GENERAL INFO

Title: 000031122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 4 N 1 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: -2277.17370317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -0.7415 -1.4081 1.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7690 -107.6928 -113.3248 1.6546 0.6769 -3.2127

JOB |

Energies

Energy Value Units
SCF Done: -2277.17368794 Eh
Zero-point correction 0.114152 Eh
Thermal correction to Energy 0.128232 Eh
Thermal correction to Enthalpy 0.129176 Eh
Thermal correction to Gibbs Free Energy 0.070233 Eh
Sum of electronic and zero-point Energies -2277.059536 Eh
Sum of electronic and thermal Energies -2277.045456 Eh
Sum of electronic and thermal Enthalpies -2277.044512 Eh
Sum of electronic and thermal Free Energies -2277.103455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0960 0.7669 -1.3927 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9540 -107.9566 -113.4679 2.0149 -1.6979 3.2807

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