GENERAL INFO

Title: 000255664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClNO
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: -821.719931069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5188 1.7039 0.0013 4.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8144 -54.7907 -61.2724 7.5332 0.0179 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -821.719920525 Eh
Zero-point correction 0.109351 Eh
Thermal correction to Energy 0.116804 Eh
Thermal correction to Enthalpy 0.117749 Eh
Thermal correction to Gibbs Free Energy 0.076253 Eh
Sum of electronic and zero-point Energies -821.610569 Eh
Sum of electronic and thermal Energies -821.603116 Eh
Sum of electronic and thermal Enthalpies -821.602172 Eh
Sum of electronic and thermal Free Energies -821.643667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4501 -1.8762 0.0008 4.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6926 -55.4775 -61.2726 7.0156 -0.0027 -0.0012

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