GENERAL INFO

Title: 000247053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6FNO2
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: -688.852963315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7100 2.1453 2.6779 3.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7790 -80.0439 -81.6946 -6.0607 -7.4044 0.3637

JOB |

Energies

Energy Value Units
SCF Done: -688.852939501 Eh
Zero-point correction 0.136219 Eh
Thermal correction to Energy 0.147227 Eh
Thermal correction to Enthalpy 0.148172 Eh
Thermal correction to Gibbs Free Energy 0.098268 Eh
Sum of electronic and zero-point Energies -688.716720 Eh
Sum of electronic and thermal Energies -688.705712 Eh
Sum of electronic and thermal Enthalpies -688.704768 Eh
Sum of electronic and thermal Free Energies -688.754671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 3.4880 0.0065 3.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8708 -77.8130 -81.0398 9.5546 0.0196 -0.0007

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