GENERAL INFO

Title: 000181635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106034
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: -1430.09431175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2482 0.9587 -0.0001 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6582 -72.4104 -81.7444 3.8263 -0.0009 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1430.09430543 Eh
Zero-point correction 0.083958 Eh
Thermal correction to Energy 0.093901 Eh
Thermal correction to Enthalpy 0.094845 Eh
Thermal correction to Gibbs Free Energy 0.047588 Eh
Sum of electronic and zero-point Energies -1430.010347 Eh
Sum of electronic and thermal Energies -1430.000405 Eh
Sum of electronic and thermal Enthalpies -1429.999461 Eh
Sum of electronic and thermal Free Energies -1430.046718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2930 0.7936 -0.0001 3.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2177 -72.4311 -81.7447 6.0146 -0.0015 -0.0054

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