GENERAL INFO

Title: 000077512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 N 2 O 2
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: -1410.35266024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9778 -82.1124 -83.6206 -22.8055 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1410.35257935 Eh
Zero-point correction 0.099088 Eh
Thermal correction to Energy 0.110164 Eh
Thermal correction to Enthalpy 0.111108 Eh
Thermal correction to Gibbs Free Energy 0.061720 Eh
Sum of electronic and zero-point Energies -1410.253491 Eh
Sum of electronic and thermal Energies -1410.242416 Eh
Sum of electronic and thermal Enthalpies -1410.241471 Eh
Sum of electronic and thermal Free Energies -1410.290859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7446 -76.3466 -83.6196 22.5988 0.0001 0.0000

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