GENERAL INFO

Title: 000211819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21F3N4O6
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: -1894.74031595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9735 -0.3667 -0.1923 7.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8064 -222.3955 -222.3173 1.8858 0.7858 0.3673

JOB |

Energies

Energy Value Units
SCF Done: -1894.74028770 Eh
Zero-point correction 0.421913 Eh
Thermal correction to Energy 0.455550 Eh
Thermal correction to Enthalpy 0.456494 Eh
Thermal correction to Gibbs Free Energy 0.352590 Eh
Sum of electronic and zero-point Energies -1894.318375 Eh
Sum of electronic and thermal Energies -1894.284738 Eh
Sum of electronic and thermal Enthalpies -1894.283793 Eh
Sum of electronic and thermal Free Energies -1894.387697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9849 0.0270 0.0149 7.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6241 -222.7337 -222.0875 0.0007 -0.0773 0.1097

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