GENERAL INFO

Title: 000239689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2N2O2
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: -1410.31030811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2060 -0.8914 -0.0004 3.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6584 -88.2878 -80.3220 -5.7339 -0.0045 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1410.31032823 Eh
Zero-point correction 0.095658 Eh
Thermal correction to Energy 0.107249 Eh
Thermal correction to Enthalpy 0.108193 Eh
Thermal correction to Gibbs Free Energy 0.055581 Eh
Sum of electronic and zero-point Energies -1410.214670 Eh
Sum of electronic and thermal Energies -1410.203080 Eh
Sum of electronic and thermal Enthalpies -1410.202136 Eh
Sum of electronic and thermal Free Energies -1410.254748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1568 -1.0528 -0.0004 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7932 -88.6417 -80.3223 -4.4324 -0.0037 0.0034

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