GENERAL INFO

Title: 000207058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14F6N2O3
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: -1779.03243075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1718 -0.1101 0.7597 3.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0552 -154.0660 -196.1181 27.6381 3.0203 -2.6572

JOB |

Energies

Energy Value Units
SCF Done: -1779.03243915 Eh
Zero-point correction 0.321037 Eh
Thermal correction to Energy 0.349834 Eh
Thermal correction to Enthalpy 0.350778 Eh
Thermal correction to Gibbs Free Energy 0.255795 Eh
Sum of electronic and zero-point Energies -1778.711402 Eh
Sum of electronic and thermal Energies -1778.682606 Eh
Sum of electronic and thermal Enthalpies -1778.681661 Eh
Sum of electronic and thermal Free Energies -1778.776644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0996 -0.0652 -1.0180 3.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6890 -152.7580 -195.9346 -23.3317 -2.6731 -0.2735

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