GENERAL INFO

Title: 000293513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F12N2O2
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: -1918.19197237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.6855 -0.0087 0.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9963 -161.2259 -158.7298 0.2101 -8.8941 0.1033

JOB |

Energies

Energy Value Units
SCF Done: -1918.19192707 Eh
Zero-point correction 0.205126 Eh
Thermal correction to Energy 0.232394 Eh
Thermal correction to Enthalpy 0.233338 Eh
Thermal correction to Gibbs Free Energy 0.143214 Eh
Sum of electronic and zero-point Energies -1917.986801 Eh
Sum of electronic and thermal Energies -1917.959533 Eh
Sum of electronic and thermal Enthalpies -1917.958589 Eh
Sum of electronic and thermal Free Energies -1918.048713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -0.6854 -0.0038 0.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2497 -161.5801 -159.4808 0.1102 9.7989 0.0041

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