GENERAL INFO

Title: 000294998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185859
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: -1703.87702962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6406 0.0000 0.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2599 -171.0551 -194.5931 -0.0007 3.1790 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1703.87703135 Eh
Zero-point correction 0.317220 Eh
Thermal correction to Energy 0.344831 Eh
Thermal correction to Enthalpy 0.345775 Eh
Thermal correction to Gibbs Free Energy 0.255010 Eh
Sum of electronic and zero-point Energies -1703.559811 Eh
Sum of electronic and thermal Energies -1703.532201 Eh
Sum of electronic and thermal Enthalpies -1703.531257 Eh
Sum of electronic and thermal Free Energies -1703.622021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6407 0.0000 0.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2228 -171.1638 -194.6303 -0.0001 2.8945 0.0002

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