GENERAL INFO

Title: 000006775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1483.94208836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7289 -0.0001 0.0006 3.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3419 -111.6045 -87.7875 0.0004 -0.0015 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1483.94208836 Eh
Zero-point correction 0.059661 Eh
Thermal correction to Energy 0.072235 Eh
Thermal correction to Enthalpy 0.073179 Eh
Thermal correction to Gibbs Free Energy 0.019238 Eh
Sum of electronic and zero-point Energies -1483.882428 Eh
Sum of electronic and thermal Energies -1483.869853 Eh
Sum of electronic and thermal Enthalpies -1483.868909 Eh
Sum of electronic and thermal Free Energies -1483.922850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7289 -0.0001 0.0006 3.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8064 -111.6044 -87.7875 0.0004 -0.0017 -0.0002

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