GENERAL INFO

Title: 000069905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49536
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: -2477.96108155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4168 0.0004 0.0004 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7512 -116.5446 -122.2222 -0.0007 0.0019 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -2477.96108155 Eh
Zero-point correction 0.060968 Eh
Thermal correction to Energy 0.075570 Eh
Thermal correction to Enthalpy 0.076514 Eh
Thermal correction to Gibbs Free Energy 0.016903 Eh
Sum of electronic and zero-point Energies -2477.900114 Eh
Sum of electronic and thermal Energies -2477.885512 Eh
Sum of electronic and thermal Enthalpies -2477.884567 Eh
Sum of electronic and thermal Free Energies -2477.944178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4168 -0.0001 -0.0004 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8817 -116.5446 -122.2222 -0.0005 0.0016 0.0204

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