GENERAL INFO

Title: 000208952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Cl 1 F 2 N 5 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: -1853.87767503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1331 -2.5565 -1.1962 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6858 -188.5795 -182.0334 10.0181 5.5834 4.0728

JOB |

Energies

Energy Value Units
SCF Done: -1853.87767766 Eh
Zero-point correction 0.331838 Eh
Thermal correction to Energy 0.357774 Eh
Thermal correction to Enthalpy 0.358718 Eh
Thermal correction to Gibbs Free Energy 0.273610 Eh
Sum of electronic and zero-point Energies -1853.545840 Eh
Sum of electronic and thermal Energies -1853.519904 Eh
Sum of electronic and thermal Enthalpies -1853.518960 Eh
Sum of electronic and thermal Free Energies -1853.604068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1509 -2.5545 -1.1680 3.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9560 -188.4260 -182.1894 10.7130 5.8212 4.0806

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