GENERAL INFO

Title: 000272564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO2
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: -1279.80830829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4823 -8.8958 0.3917 9.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0910 -130.8902 -120.6254 -18.7862 -2.4929 -5.6145

JOB |

Energies

Energy Value Units
SCF Done: -1279.80831676 Eh
Zero-point correction 0.216208 Eh
Thermal correction to Energy 0.232363 Eh
Thermal correction to Enthalpy 0.233307 Eh
Thermal correction to Gibbs Free Energy 0.170740 Eh
Sum of electronic and zero-point Energies -1279.592108 Eh
Sum of electronic and thermal Energies -1279.575954 Eh
Sum of electronic and thermal Enthalpies -1279.575010 Eh
Sum of electronic and thermal Free Energies -1279.637577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4139 -8.9139 -0.1763 9.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0366 -129.9439 -121.3757 -22.4094 -3.7185 -6.3291

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