GENERAL INFO

Title: 000089648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -950.868522872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8254 2.5986 0.0034 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8472 -69.4964 -69.0479 -8.0896 0.0082 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -950.868509284 Eh
Zero-point correction 0.105465 Eh
Thermal correction to Energy 0.115349 Eh
Thermal correction to Enthalpy 0.116293 Eh
Thermal correction to Gibbs Free Energy 0.069206 Eh
Sum of electronic and zero-point Energies -950.763044 Eh
Sum of electronic and thermal Energies -950.753160 Eh
Sum of electronic and thermal Enthalpies -950.752216 Eh
Sum of electronic and thermal Free Energies -950.799303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7400 2.6885 -0.0034 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2834 -68.8765 -69.0479 6.6882 0.0087 -0.0006

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