GENERAL INFO

Title: 000075849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 N 2 O 1
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: -861.684718054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 -3.2993 -0.4979 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9418 -131.5031 -105.3564 8.8456 2.4959 9.5491

JOB |

Energies

Energy Value Units
SCF Done: -861.684718428 Eh
Zero-point correction 0.224703 Eh
Thermal correction to Energy 0.239478 Eh
Thermal correction to Enthalpy 0.240422 Eh
Thermal correction to Gibbs Free Energy 0.182427 Eh
Sum of electronic and zero-point Energies -861.460016 Eh
Sum of electronic and thermal Energies -861.445241 Eh
Sum of electronic and thermal Enthalpies -861.444296 Eh
Sum of electronic and thermal Free Energies -861.502291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 3.3060 0.4677 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1148 -131.3173 -105.5242 -8.9891 -2.3302 9.8289

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