GENERAL INFO

Title: 000269359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12F6N4O6
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: -2112.44945040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -0.0157 1.5803 1.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.8252 -226.7905 -223.5498 24.5690 0.6461 -0.1192

JOB |

Energies

Energy Value Units
SCF Done: -2112.44945129 Eh
Zero-point correction 0.318830 Eh
Thermal correction to Energy 0.351908 Eh
Thermal correction to Enthalpy 0.352852 Eh
Thermal correction to Gibbs Free Energy 0.247796 Eh
Sum of electronic and zero-point Energies -2112.130622 Eh
Sum of electronic and thermal Energies -2112.097544 Eh
Sum of electronic and thermal Enthalpies -2112.096599 Eh
Sum of electronic and thermal Free Energies -2112.201656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0109 -1.5803 1.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.7532 -226.8661 -223.5523 -24.8144 0.0174 -0.0291

Report data Creative Commons License
This HTML file Creative Commons License