GENERAL INFO

Title: 000253299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FN2O2
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: -898.774530799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1416 1.7318 -0.7259 1.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4527 -114.1746 -112.8744 17.6632 1.2598 -0.9150

JOB |

Energies

Energy Value Units
SCF Done: -898.774530149 Eh
Zero-point correction 0.221932 Eh
Thermal correction to Energy 0.238161 Eh
Thermal correction to Enthalpy 0.239105 Eh
Thermal correction to Gibbs Free Energy 0.175234 Eh
Sum of electronic and zero-point Energies -898.552598 Eh
Sum of electronic and thermal Energies -898.536370 Eh
Sum of electronic and thermal Enthalpies -898.535425 Eh
Sum of electronic and thermal Free Energies -898.599296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1270 -1.7273 -0.7392 1.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0929 -114.4581 -112.7379 17.1838 -1.0095 1.1383

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