GENERAL INFO

Title: 000207350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FNO3
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: -919.843444855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0323 -0.3836 -0.6517 2.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3022 -118.2890 -111.7944 -5.0358 8.0796 -6.4581

JOB |

Energies

Energy Value Units
SCF Done: -919.843420641 Eh
Zero-point correction 0.234679 Eh
Thermal correction to Energy 0.249420 Eh
Thermal correction to Enthalpy 0.250364 Eh
Thermal correction to Gibbs Free Energy 0.191890 Eh
Sum of electronic and zero-point Energies -919.608741 Eh
Sum of electronic and thermal Energies -919.594001 Eh
Sum of electronic and thermal Enthalpies -919.593056 Eh
Sum of electronic and thermal Free Energies -919.651531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0238 -0.3055 0.7156 2.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9990 -117.0843 -112.6318 6.0512 8.0513 7.1067

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