GENERAL INFO

Title: 000294978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14F6N2O2
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: -1703.87819913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.9113 0.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5539 -191.0776 -192.3954 -18.4347 0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1703.87820618 Eh
Zero-point correction 0.317359 Eh
Thermal correction to Energy 0.344928 Eh
Thermal correction to Enthalpy 0.345872 Eh
Thermal correction to Gibbs Free Energy 0.254927 Eh
Sum of electronic and zero-point Energies -1703.560847 Eh
Sum of electronic and thermal Energies -1703.533279 Eh
Sum of electronic and thermal Enthalpies -1703.532334 Eh
Sum of electronic and thermal Free Energies -1703.623279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.9113 0.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7373 -189.8940 -192.3649 -20.3668 -0.0013 0.0004

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