GENERAL INFO

Title: 000083451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 2 N 1 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: -1581.38602716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1764 -0.7086 -0.0016 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0706 -119.9203 -95.7144 -0.5483 -0.0037 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1581.38605348 Eh
Zero-point correction 0.099352 Eh
Thermal correction to Energy 0.112871 Eh
Thermal correction to Enthalpy 0.113815 Eh
Thermal correction to Gibbs Free Energy 0.056089 Eh
Sum of electronic and zero-point Energies -1581.286701 Eh
Sum of electronic and thermal Energies -1581.273183 Eh
Sum of electronic and thermal Enthalpies -1581.272239 Eh
Sum of electronic and thermal Free Energies -1581.329965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0886 -0.7246 0.0016 0.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9940 -120.3970 -95.7145 0.0943 -0.0032 0.0046

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