GENERAL INFO

Title: 000289474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3ClN2O2
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: -949.631247376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4266 -1.2596 0.0003 3.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8818 -67.5168 -69.8785 2.9376 -0.0007 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -949.631276582 Eh
Zero-point correction 0.083215 Eh
Thermal correction to Energy 0.091824 Eh
Thermal correction to Enthalpy 0.092768 Eh
Thermal correction to Gibbs Free Energy 0.049113 Eh
Sum of electronic and zero-point Energies -949.548062 Eh
Sum of electronic and thermal Energies -949.539452 Eh
Sum of electronic and thermal Enthalpies -949.538508 Eh
Sum of electronic and thermal Free Energies -949.582163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2652 1.6334 0.0003 3.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7972 -66.6532 -69.8784 1.3574 0.0003 0.0018

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