GENERAL INFO

Title: 000178355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 F 6 N 1 O 1
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: -1573.31611979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6519 -8.6140 -0.3820 8.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8958 -164.9124 -175.4677 8.0473 -8.3279 -4.0495

JOB |

Energies

Energy Value Units
SCF Done: -1573.31609991 Eh
Zero-point correction 0.291646 Eh
Thermal correction to Energy 0.318247 Eh
Thermal correction to Enthalpy 0.319191 Eh
Thermal correction to Gibbs Free Energy 0.229240 Eh
Sum of electronic and zero-point Energies -1573.024454 Eh
Sum of electronic and thermal Energies -1572.997853 Eh
Sum of electronic and thermal Enthalpies -1572.996909 Eh
Sum of electronic and thermal Free Energies -1573.086860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4795 8.6371 -0.5355 8.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9446 -161.9887 -176.0806 7.8347 8.2850 3.5393

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