GENERAL INFO

Title: 000245483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13F3N2O4
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: -1440.09851133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8122 -7.7996 -4.9414 9.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4120 -164.9156 -168.4387 2.1702 6.8114 -1.5858

JOB |

Energies

Energy Value Units
SCF Done: -1440.09852241 Eh
Zero-point correction 0.286660 Eh
Thermal correction to Energy 0.311294 Eh
Thermal correction to Enthalpy 0.312238 Eh
Thermal correction to Gibbs Free Energy 0.227298 Eh
Sum of electronic and zero-point Energies -1439.811863 Eh
Sum of electronic and thermal Energies -1439.787229 Eh
Sum of electronic and thermal Enthalpies -1439.786285 Eh
Sum of electronic and thermal Free Energies -1439.871224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5453 -8.2004 3.4898 9.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3729 -162.9850 -167.3538 -0.3997 6.0925 2.0501

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