GENERAL INFO

Title: 000235681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2O2
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: -1563.79322766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4189 0.8209 0.1943 0.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7108 -101.6967 -107.2242 -2.5768 -0.7231 1.5123

JOB |

Energies

Energy Value Units
SCF Done: -1563.79326604 Eh
Zero-point correction 0.144427 Eh
Thermal correction to Energy 0.158103 Eh
Thermal correction to Enthalpy 0.159047 Eh
Thermal correction to Gibbs Free Energy 0.102471 Eh
Sum of electronic and zero-point Energies -1563.648839 Eh
Sum of electronic and thermal Energies -1563.635163 Eh
Sum of electronic and thermal Enthalpies -1563.634219 Eh
Sum of electronic and thermal Free Energies -1563.690795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4792 0.8109 -0.0081 0.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6636 -102.0356 -107.6099 3.8050 -0.0054 -0.0184

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