GENERAL INFO

Title: 000219023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16F2N2O4
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: -1418.22353833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5913 -1.3153 4.4875 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7497 -171.2057 -170.9704 24.1555 23.5670 4.3025

JOB |

Energies

Energy Value Units
SCF Done: -1418.22352113 Eh
Zero-point correction 0.330082 Eh
Thermal correction to Energy 0.354043 Eh
Thermal correction to Enthalpy 0.354988 Eh
Thermal correction to Gibbs Free Energy 0.276815 Eh
Sum of electronic and zero-point Energies -1417.893439 Eh
Sum of electronic and thermal Energies -1417.869478 Eh
Sum of electronic and thermal Enthalpies -1417.868533 Eh
Sum of electronic and thermal Free Energies -1417.946706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5458 1.1503 4.5582 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3713 -171.2038 -172.0064 25.4477 -22.8726 -3.4426

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