GENERAL INFO

Title: 000266724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2O2
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: -1487.56295312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3003 -0.9630 -3.5322 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5508 -90.4555 -96.7471 2.9292 -2.4557 0.5732

JOB |

Energies

Energy Value Units
SCF Done: -1487.56294552 Eh
Zero-point correction 0.126930 Eh
Thermal correction to Energy 0.140861 Eh
Thermal correction to Enthalpy 0.141805 Eh
Thermal correction to Gibbs Free Energy 0.083863 Eh
Sum of electronic and zero-point Energies -1487.436016 Eh
Sum of electronic and thermal Energies -1487.422085 Eh
Sum of electronic and thermal Enthalpies -1487.421141 Eh
Sum of electronic and thermal Free Energies -1487.479082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5882 2.7456 -3.3883 5.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8157 -90.7512 -97.1868 -2.6006 3.7425 1.9077

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