GENERAL INFO

Title: 000154242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 1 N 2 O 3
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: -779.923291842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7390 -2.8110 -0.0010 2.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9867 -86.3508 -84.5916 -14.0313 -0.0044 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -779.923292068 Eh
Zero-point correction 0.129407 Eh
Thermal correction to Energy 0.140829 Eh
Thermal correction to Enthalpy 0.141774 Eh
Thermal correction to Gibbs Free Energy 0.090631 Eh
Sum of electronic and zero-point Energies -779.793885 Eh
Sum of electronic and thermal Energies -779.782463 Eh
Sum of electronic and thermal Enthalpies -779.781518 Eh
Sum of electronic and thermal Free Energies -779.832661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7444 2.8096 0.0010 2.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0391 -86.0692 -84.5916 13.9733 0.0044 0.0007

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