GENERAL INFO

Title: 000212292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13F3N2O
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: -1138.50457881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6087 -0.7749 1.4414 3.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0415 -119.2941 -128.8589 7.8592 -1.5437 -1.0095

JOB |

Energies

Energy Value Units
SCF Done: -1138.50457008 Eh
Zero-point correction 0.263600 Eh
Thermal correction to Energy 0.282715 Eh
Thermal correction to Enthalpy 0.283659 Eh
Thermal correction to Gibbs Free Energy 0.213292 Eh
Sum of electronic and zero-point Energies -1138.240970 Eh
Sum of electronic and thermal Energies -1138.221856 Eh
Sum of electronic and thermal Enthalpies -1138.220911 Eh
Sum of electronic and thermal Free Energies -1138.291278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5809 1.0061 1.3672 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4372 -118.5392 -128.9956 6.7775 1.3548 0.4361

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