GENERAL INFO

Title: 000119155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 F 1 N 2 O 2
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: -935.692597710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3426 3.6930 -1.2785 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5883 -109.3972 -123.0153 0.4136 1.2981 -8.6295

JOB |

Energies

Energy Value Units
SCF Done: -935.692589723 Eh
Zero-point correction 0.207715 Eh
Thermal correction to Energy 0.222699 Eh
Thermal correction to Enthalpy 0.223643 Eh
Thermal correction to Gibbs Free Energy 0.165234 Eh
Sum of electronic and zero-point Energies -935.484875 Eh
Sum of electronic and thermal Energies -935.469891 Eh
Sum of electronic and thermal Enthalpies -935.468947 Eh
Sum of electronic and thermal Free Energies -935.527355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2388 -3.7182 -1.3103 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5261 -109.0583 -122.9152 0.4936 -1.4288 8.7604

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