GENERAL INFO

Title: 000140222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 2
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: -949.631379640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8980 1.9557 -0.0002 3.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8478 -66.4696 -69.8740 -0.1471 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -949.631387671 Eh
Zero-point correction 0.083173 Eh
Thermal correction to Energy 0.091791 Eh
Thermal correction to Enthalpy 0.092735 Eh
Thermal correction to Gibbs Free Energy 0.049069 Eh
Sum of electronic and zero-point Energies -949.548214 Eh
Sum of electronic and thermal Energies -949.539597 Eh
Sum of electronic and thermal Enthalpies -949.538652 Eh
Sum of electronic and thermal Free Energies -949.582319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8566 2.0157 0.0002 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0133 -66.4617 -69.8740 -0.9116 -0.0001 0.0002

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