GENERAL INFO

Title: 000152667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 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: -1508.46675929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7513 0.0001 -0.0001 3.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6631 -112.6071 -101.7962 -0.0008 0.0010 -4.1701

JOB |

Energies

Energy Value Units
SCF Done: -1508.46673804 Eh
Zero-point correction 0.125797 Eh
Thermal correction to Energy 0.138563 Eh
Thermal correction to Enthalpy 0.139507 Eh
Thermal correction to Gibbs Free Energy 0.084820 Eh
Sum of electronic and zero-point Energies -1508.340941 Eh
Sum of electronic and thermal Energies -1508.328175 Eh
Sum of electronic and thermal Enthalpies -1508.327231 Eh
Sum of electronic and thermal Free Energies -1508.381918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7513 0.0001 -0.0001 3.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0523 -111.8681 -102.5355 0.0007 -0.0011 4.9836

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