GENERAL INFO

Title: 000156669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95442
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: -1565.91830153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8838 -3.6926 0.1805 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6161 -113.5139 -113.3447 0.9682 0.2463 -2.4380

JOB |

Energies

Energy Value Units
SCF Done: -1565.91829445 Eh
Zero-point correction 0.172886 Eh
Thermal correction to Energy 0.187639 Eh
Thermal correction to Enthalpy 0.188583 Eh
Thermal correction to Gibbs Free Energy 0.128096 Eh
Sum of electronic and zero-point Energies -1565.745408 Eh
Sum of electronic and thermal Energies -1565.730655 Eh
Sum of electronic and thermal Enthalpies -1565.729711 Eh
Sum of electronic and thermal Free Energies -1565.790198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8859 3.6439 0.6191 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6533 -115.3252 -112.7196 2.4844 0.5028 2.4912

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