GENERAL INFO

Title: 000283821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2O2
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: -1335.08333406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1506 6.6003 0.4940 9.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8019 -125.5317 -121.4931 20.9688 1.4519 0.5035

JOB |

Energies

Energy Value Units
SCF Done: -1335.08333116 Eh
Zero-point correction 0.232345 Eh
Thermal correction to Energy 0.248896 Eh
Thermal correction to Enthalpy 0.249840 Eh
Thermal correction to Gibbs Free Energy 0.185991 Eh
Sum of electronic and zero-point Energies -1334.850986 Eh
Sum of electronic and thermal Energies -1334.834435 Eh
Sum of electronic and thermal Enthalpies -1334.833491 Eh
Sum of electronic and thermal Free Energies -1334.897340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8011 6.9773 -0.0465 9.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8707 -124.7497 -121.6180 -20.0954 0.0240 0.2162

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