GENERAL INFO

Title: 000280199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7FN2O3
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: -857.258421409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3870 3.1081 -0.0007 3.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3080 -98.4630 -86.7377 -8.2438 0.0010 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -857.258426364 Eh
Zero-point correction 0.162226 Eh
Thermal correction to Energy 0.175091 Eh
Thermal correction to Enthalpy 0.176035 Eh
Thermal correction to Gibbs Free Energy 0.121172 Eh
Sum of electronic and zero-point Energies -857.096200 Eh
Sum of electronic and thermal Energies -857.083335 Eh
Sum of electronic and thermal Enthalpies -857.082391 Eh
Sum of electronic and thermal Free Energies -857.137254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3706 3.1207 0.0007 3.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1074 -98.3911 -86.7377 -8.2717 -0.0041 -0.0037

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