GENERAL INFO

Title: 000248853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7FN2O2
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: -744.185161531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 -2.9296 -0.0004 2.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8515 -80.6170 -77.7889 2.7810 0.0094 0.0368

JOB |

Energies

Energy Value Units
SCF Done: -744.185157422 Eh
Zero-point correction 0.154135 Eh
Thermal correction to Energy 0.165629 Eh
Thermal correction to Enthalpy 0.166573 Eh
Thermal correction to Gibbs Free Energy 0.115651 Eh
Sum of electronic and zero-point Energies -744.031022 Eh
Sum of electronic and thermal Energies -744.019529 Eh
Sum of electronic and thermal Enthalpies -744.018584 Eh
Sum of electronic and thermal Free Energies -744.069507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5943 -2.9255 0.0183 2.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8930 -80.4440 -77.7896 2.5542 -0.0005 0.0541

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