GENERAL INFO

Title: 000088364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 4 N 2 O 4
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: -2477.96425986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0030 -0.0016 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6200 -109.0009 -122.3794 0.0238 0.0168 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -2477.96425988 Eh
Zero-point correction 0.061034 Eh
Thermal correction to Energy 0.076553 Eh
Thermal correction to Enthalpy 0.077497 Eh
Thermal correction to Gibbs Free Energy 0.014885 Eh
Sum of electronic and zero-point Energies -2477.903226 Eh
Sum of electronic and thermal Energies -2477.887707 Eh
Sum of electronic and thermal Enthalpies -2477.886762 Eh
Sum of electronic and thermal Free Energies -2477.949375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0030 -0.0016 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6201 -109.0011 -122.3793 0.0002 -0.0101 0.0589

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