GENERAL INFO

Title: 000083576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 2 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: -1565.81986524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9311 0.5821 -2.7306 2.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2299 -108.3435 -117.8239 6.1500 -2.3902 1.1563

JOB |

Energies

Energy Value Units
SCF Done: -1565.81987182 Eh
Zero-point correction 0.171483 Eh
Thermal correction to Energy 0.186057 Eh
Thermal correction to Enthalpy 0.187001 Eh
Thermal correction to Gibbs Free Energy 0.127450 Eh
Sum of electronic and zero-point Energies -1565.648389 Eh
Sum of electronic and thermal Energies -1565.633815 Eh
Sum of electronic and thermal Enthalpies -1565.632871 Eh
Sum of electronic and thermal Free Energies -1565.692422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8182 -0.9848 2.6497 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9681 -107.0587 -115.5407 -9.1928 2.1534 1.4261

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