GENERAL INFO

Title: 000235600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12F3NO2
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: -1196.47865360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0934 0.8470 -1.7082 6.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6544 -144.5592 -126.6164 2.5249 -19.8429 -3.2134

JOB |

Energies

Energy Value Units
SCF Done: -1196.47873388 Eh
Zero-point correction 0.258075 Eh
Thermal correction to Energy 0.276873 Eh
Thermal correction to Enthalpy 0.277817 Eh
Thermal correction to Gibbs Free Energy 0.210086 Eh
Sum of electronic and zero-point Energies -1196.220659 Eh
Sum of electronic and thermal Energies -1196.201861 Eh
Sum of electronic and thermal Enthalpies -1196.200917 Eh
Sum of electronic and thermal Free Energies -1196.268648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8768 -2.4911 -0.1592 6.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2155 -122.2476 -145.0882 18.3916 -0.6086 0.1973

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