GENERAL INFO

Title: 000151517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 1
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: -821.666770736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 1.2864 0.7352 1.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7907 -57.0628 -63.3163 0.2101 4.1402 2.6994

JOB |

Energies

Energy Value Units
SCF Done: -821.666739559 Eh
Zero-point correction 0.108704 Eh
Thermal correction to Energy 0.116947 Eh
Thermal correction to Enthalpy 0.117892 Eh
Thermal correction to Gibbs Free Energy 0.075357 Eh
Sum of electronic and zero-point Energies -821.558035 Eh
Sum of electronic and thermal Energies -821.549792 Eh
Sum of electronic and thermal Enthalpies -821.548848 Eh
Sum of electronic and thermal Free Energies -821.591382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -1.3406 0.7216 1.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0999 -55.7487 -63.5344 1.6080 -3.1769 -3.5367

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