GENERAL INFO

Title: 000017792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 1 N 1 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: -807.635775578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7657 -2.6249 0.0092 2.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2496 -100.3473 -107.7887 -13.2286 0.0395 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -807.635775080 Eh
Zero-point correction 0.230035 Eh
Thermal correction to Energy 0.244213 Eh
Thermal correction to Enthalpy 0.245157 Eh
Thermal correction to Gibbs Free Energy 0.188683 Eh
Sum of electronic and zero-point Energies -807.405740 Eh
Sum of electronic and thermal Energies -807.391562 Eh
Sum of electronic and thermal Enthalpies -807.390618 Eh
Sum of electronic and thermal Free Energies -807.447092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7426 2.6315 0.0096 2.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7890 -100.6843 -107.7886 -12.7375 -0.0445 0.0006

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