GENERAL INFO

Title: 000275115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2O
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: -1412.45901612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3466 3.7778 0.0009 3.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9873 -88.0370 -91.2098 -18.3117 -0.0035 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1412.45902072 Eh
Zero-point correction 0.125808 Eh
Thermal correction to Energy 0.137985 Eh
Thermal correction to Enthalpy 0.138929 Eh
Thermal correction to Gibbs Free Energy 0.085630 Eh
Sum of electronic and zero-point Energies -1412.333213 Eh
Sum of electronic and thermal Energies -1412.321036 Eh
Sum of electronic and thermal Enthalpies -1412.320092 Eh
Sum of electronic and thermal Free Energies -1412.373390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5243 3.7569 0.0009 3.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8172 -90.9916 -91.2101 -19.8843 -0.0038 -0.0014

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