GENERAL INFO

Title: 000147711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 O 5
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: -1580.34404681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4960 -0.9233 0.0754 3.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0380 -97.1001 -89.4344 -16.7127 3.0978 0.9743

JOB |

Energies

Energy Value Units
SCF Done: -1580.34408484 Eh
Zero-point correction 0.090796 Eh
Thermal correction to Energy 0.104623 Eh
Thermal correction to Enthalpy 0.105568 Eh
Thermal correction to Gibbs Free Energy 0.047681 Eh
Sum of electronic and zero-point Energies -1580.253289 Eh
Sum of electronic and thermal Energies -1580.239461 Eh
Sum of electronic and thermal Enthalpies -1580.238517 Eh
Sum of electronic and thermal Free Energies -1580.296404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3343 1.4005 0.0054 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3818 -102.8489 -89.3421 16.9028 -0.0806 -0.0425

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