GENERAL INFO

Title: 000267489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N2O2
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: -1641.01074455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7640 -3.2610 0.0163 4.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6913 -117.3250 -121.2003 -9.9921 0.0351 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1641.01074448 Eh
Zero-point correction 0.175391 Eh
Thermal correction to Energy 0.191460 Eh
Thermal correction to Enthalpy 0.192405 Eh
Thermal correction to Gibbs Free Energy 0.128974 Eh
Sum of electronic and zero-point Energies -1640.835354 Eh
Sum of electronic and thermal Energies -1640.819284 Eh
Sum of electronic and thermal Enthalpies -1640.818340 Eh
Sum of electronic and thermal Free Energies -1640.881771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7610 3.2645 0.0039 4.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4020 -118.2155 -121.2003 -11.3580 -0.0115 -0.0014

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