GENERAL INFO

Title: 000232827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2N2O
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: -1527.82811361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1641 1.6598 -0.5636 2.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1866 -111.8911 -102.7830 -4.3772 -5.2474 -3.4846

JOB |

Energies

Energy Value Units
SCF Done: -1527.82804969 Eh
Zero-point correction 0.165497 Eh
Thermal correction to Energy 0.180141 Eh
Thermal correction to Enthalpy 0.181085 Eh
Thermal correction to Gibbs Free Energy 0.122336 Eh
Sum of electronic and zero-point Energies -1527.662552 Eh
Sum of electronic and thermal Energies -1527.647909 Eh
Sum of electronic and thermal Enthalpies -1527.646965 Eh
Sum of electronic and thermal Free Energies -1527.705713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1792 0.1834 1.7241 2.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5996 -104.6634 -110.2273 6.4287 -3.8346 5.2011

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