GENERAL INFO

Title: 000219615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN2O2
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: -950.885644757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1443 -4.1025 -0.0002 6.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7633 -61.3275 -72.1783 8.5928 -0.0038 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -950.885662677 Eh
Zero-point correction 0.107026 Eh
Thermal correction to Energy 0.116792 Eh
Thermal correction to Enthalpy 0.117736 Eh
Thermal correction to Gibbs Free Energy 0.071264 Eh
Sum of electronic and zero-point Energies -950.778637 Eh
Sum of electronic and thermal Energies -950.768871 Eh
Sum of electronic and thermal Enthalpies -950.767927 Eh
Sum of electronic and thermal Free Energies -950.814399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4230 5.6192 -0.0002 6.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5528 -56.0536 -72.1784 0.3632 0.0029 0.0021

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