GENERAL INFO

Title: 000252806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158883
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: -2112.44907425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -2.7865 -0.2331 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.8289 -231.8000 -221.4619 0.1160 0.6221 -2.3583

JOB |

Energies

Energy Value Units
SCF Done: -2112.44907964 Eh
Zero-point correction 0.318758 Eh
Thermal correction to Energy 0.351802 Eh
Thermal correction to Enthalpy 0.352746 Eh
Thermal correction to Gibbs Free Energy 0.248185 Eh
Sum of electronic and zero-point Energies -2112.130322 Eh
Sum of electronic and thermal Energies -2112.097277 Eh
Sum of electronic and thermal Enthalpies -2112.096333 Eh
Sum of electronic and thermal Free Energies -2112.200894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -2.7952 0.0768 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.8302 -231.4667 -221.2264 0.0220 0.2359 1.7160

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