GENERAL INFO

Title: 000297774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13F7N2O
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: -1537.51691549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9671 -2.1939 -1.5158 6.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9665 -155.9188 -154.4684 -11.6286 -6.7388 4.2172

JOB |

Energies

Energy Value Units
SCF Done: -1537.51686890 Eh
Zero-point correction 0.272681 Eh
Thermal correction to Energy 0.297208 Eh
Thermal correction to Enthalpy 0.298152 Eh
Thermal correction to Gibbs Free Energy 0.214067 Eh
Sum of electronic and zero-point Energies -1537.244188 Eh
Sum of electronic and thermal Energies -1537.219661 Eh
Sum of electronic and thermal Enthalpies -1537.218717 Eh
Sum of electronic and thermal Free Energies -1537.302801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2836 3.3351 -1.9178 6.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2196 -161.7765 -154.3758 -10.2415 8.2234 -1.6936

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