GENERAL INFO

Title: 000154250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 1 N 2 O 2
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: -704.809214701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9432 5.7382 -0.0008 6.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9216 -73.6805 -79.3546 7.9929 -0.0004 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -704.809203583 Eh
Zero-point correction 0.125127 Eh
Thermal correction to Energy 0.134825 Eh
Thermal correction to Enthalpy 0.135769 Eh
Thermal correction to Gibbs Free Energy 0.089467 Eh
Sum of electronic and zero-point Energies -704.684076 Eh
Sum of electronic and thermal Energies -704.674378 Eh
Sum of electronic and thermal Enthalpies -704.673434 Eh
Sum of electronic and thermal Free Energies -704.719736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0517 5.6812 0.0008 6.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1822 -73.0385 -79.3547 -7.5327 -0.0004 -0.0063

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