GENERAL INFO

Title: 000255612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F2N4O2
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: -1029.87280758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0543 0.1246 0.8188 13.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3668 -115.2295 -111.5736 0.0636 2.9809 0.1088

JOB |

Energies

Energy Value Units
SCF Done: -1029.87280519 Eh
Zero-point correction 0.187912 Eh
Thermal correction to Energy 0.205022 Eh
Thermal correction to Enthalpy 0.205966 Eh
Thermal correction to Gibbs Free Energy 0.140813 Eh
Sum of electronic and zero-point Energies -1029.684893 Eh
Sum of electronic and thermal Energies -1029.667784 Eh
Sum of electronic and thermal Enthalpies -1029.666840 Eh
Sum of electronic and thermal Free Energies -1029.731992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0616 -0.7031 -0.0062 13.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1055 -111.5514 -115.2317 -3.5192 0.0781 -0.0199

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