GENERAL INFO

Title: 000011871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6863
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: -1430.11493338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2680 -0.3698 0.0464 2.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0114 -88.1497 -81.7302 -1.8562 -0.1184 0.1385

JOB |

Energies

Energy Value Units
SCF Done: -1430.11487563 Eh
Zero-point correction 0.084204 Eh
Thermal correction to Energy 0.094574 Eh
Thermal correction to Enthalpy 0.095518 Eh
Thermal correction to Gibbs Free Energy 0.047077 Eh
Sum of electronic and zero-point Energies -1430.030672 Eh
Sum of electronic and thermal Energies -1430.020302 Eh
Sum of electronic and thermal Enthalpies -1430.019358 Eh
Sum of electronic and thermal Free Energies -1430.067799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2167 0.6074 0.0030 2.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0015 -89.7509 -81.7236 -1.7443 0.0015 0.0035

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