GENERAL INFO

Title: 000097280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -2325.72669803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0006 0.0017 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7568 -97.8878 -88.0345 1.9816 0.0016 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -2325.72677992 Eh
Zero-point correction 0.036493 Eh
Thermal correction to Energy 0.048484 Eh
Thermal correction to Enthalpy 0.049429 Eh
Thermal correction to Gibbs Free Energy -0.002471 Eh
Sum of electronic and zero-point Energies -2325.690287 Eh
Sum of electronic and thermal Energies -2325.678295 Eh
Sum of electronic and thermal Enthalpies -2325.677351 Eh
Sum of electronic and thermal Free Energies -2325.729251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0006 0.0017 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1776 -99.4676 -88.0343 4.1246 0.0057 -0.0023

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