GENERAL INFO

Title: 000268701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2N2O2
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: -1564.97373218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3121 -0.0054 -0.0013 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8146 -89.8365 -106.2247 0.0882 0.0000 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1564.97373216 Eh
Zero-point correction 0.166073 Eh
Thermal correction to Energy 0.180582 Eh
Thermal correction to Enthalpy 0.181526 Eh
Thermal correction to Gibbs Free Energy 0.124173 Eh
Sum of electronic and zero-point Energies -1564.807659 Eh
Sum of electronic and thermal Energies -1564.793150 Eh
Sum of electronic and thermal Enthalpies -1564.792206 Eh
Sum of electronic and thermal Free Energies -1564.849560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3121 0.0001 0.0013 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3746 -89.8363 -106.2247 0.0011 0.0016 -0.0028

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