GENERAL INFO

Title: 000261384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F2N2O2
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: -920.555434086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3789 1.7186 1.9265 4.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8411 -112.4033 -103.2525 12.2423 -4.4382 -1.8504

JOB |

Energies

Energy Value Units
SCF Done: -920.555432289 Eh
Zero-point correction 0.179363 Eh
Thermal correction to Energy 0.193879 Eh
Thermal correction to Enthalpy 0.194823 Eh
Thermal correction to Gibbs Free Energy 0.136598 Eh
Sum of electronic and zero-point Energies -920.376069 Eh
Sum of electronic and thermal Energies -920.361554 Eh
Sum of electronic and thermal Enthalpies -920.360609 Eh
Sum of electronic and thermal Free Energies -920.418835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4601 -1.4262 -2.0186 4.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7995 -110.9367 -103.6868 -12.6470 3.5033 -2.6124

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