GENERAL INFO

Title: 000252760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14F2N2O2
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: -1114.56163144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0488 -0.3023 0.0003 1.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5577 -138.3661 -133.9396 15.2577 0.0015 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1114.56163020 Eh
Zero-point correction 0.274811 Eh
Thermal correction to Energy 0.294039 Eh
Thermal correction to Enthalpy 0.294984 Eh
Thermal correction to Gibbs Free Energy 0.226496 Eh
Sum of electronic and zero-point Energies -1114.286819 Eh
Sum of electronic and thermal Energies -1114.267591 Eh
Sum of electronic and thermal Enthalpies -1114.266647 Eh
Sum of electronic and thermal Free Energies -1114.335134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0478 0.3059 0.0003 1.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6451 -138.2379 -133.9396 15.4328 -0.0018 -0.0030

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