GENERAL INFO

Title: 000033096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 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: -1099.85229359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9079 5.5867 -0.0016 6.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0667 -74.6351 -87.9405 -1.9456 -0.0139 -0.0231

JOB |

Energies

Energy Value Units
SCF Done: -1099.85228701 Eh
Zero-point correction 0.090113 Eh
Thermal correction to Energy 0.099913 Eh
Thermal correction to Enthalpy 0.100857 Eh
Thermal correction to Gibbs Free Energy 0.053738 Eh
Sum of electronic and zero-point Energies -1099.762174 Eh
Sum of electronic and thermal Energies -1099.752374 Eh
Sum of electronic and thermal Enthalpies -1099.751430 Eh
Sum of electronic and thermal Free Energies -1099.798549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4887 6.3472 -0.0030 6.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8261 -72.9866 -87.9401 1.3689 -0.0216 -0.0246

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