GENERAL INFO

Title: 000154273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97798
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: -704.809952665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8813 4.8585 -0.0001 6.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2508 -88.8965 -79.3717 0.1862 -0.0002 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -704.809966188 Eh
Zero-point correction 0.125151 Eh
Thermal correction to Energy 0.134842 Eh
Thermal correction to Enthalpy 0.135786 Eh
Thermal correction to Gibbs Free Energy 0.089566 Eh
Sum of electronic and zero-point Energies -704.684816 Eh
Sum of electronic and thermal Energies -704.675125 Eh
Sum of electronic and thermal Enthalpies -704.674180 Eh
Sum of electronic and thermal Free Energies -704.720401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3685 4.3146 -0.0001 6.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6529 -88.6712 -79.3712 1.6046 -0.0003 0.0021

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