GENERAL INFO

Title: 000038248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 O 3
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: -1430.09440736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3940 -3.7888 0.0013 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0788 -71.3339 -81.7877 0.7447 -0.0045 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1430.09440300 Eh
Zero-point correction 0.083836 Eh
Thermal correction to Energy 0.094663 Eh
Thermal correction to Enthalpy 0.095607 Eh
Thermal correction to Gibbs Free Energy 0.045479 Eh
Sum of electronic and zero-point Energies -1430.010567 Eh
Sum of electronic and thermal Energies -1429.999740 Eh
Sum of electronic and thermal Enthalpies -1429.998796 Eh
Sum of electronic and thermal Free Energies -1430.048924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1946 -3.9586 0.0013 5.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2301 -70.9293 -81.7874 4.0934 -0.0050 0.0026

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