GENERAL INFO

Title: 000292798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13F3N2O
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: -1176.61681166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2487 -0.2667 0.0008 0.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4189 -134.1557 -146.9859 11.5805 -0.1902 -0.2986

JOB |

Energies

Energy Value Units
SCF Done: -1176.61683897 Eh
Zero-point correction 0.270664 Eh
Thermal correction to Energy 0.289952 Eh
Thermal correction to Enthalpy 0.290897 Eh
Thermal correction to Gibbs Free Energy 0.220779 Eh
Sum of electronic and zero-point Energies -1176.346175 Eh
Sum of electronic and thermal Energies -1176.326887 Eh
Sum of electronic and thermal Enthalpies -1176.325942 Eh
Sum of electronic and thermal Free Energies -1176.396060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2453 0.2696 -0.0073 0.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6551 -133.8885 -146.9911 11.8949 0.0629 -0.1163

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