GENERAL INFO

Title: 000230653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4FNO4
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: -723.724652338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8370 -2.4227 0.0004 5.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0428 -75.0161 -71.8401 -7.0121 -0.0001 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -723.724652297 Eh
Zero-point correction 0.104905 Eh
Thermal correction to Energy 0.114949 Eh
Thermal correction to Enthalpy 0.115893 Eh
Thermal correction to Gibbs Free Energy 0.068464 Eh
Sum of electronic and zero-point Energies -723.619747 Eh
Sum of electronic and thermal Energies -723.609703 Eh
Sum of electronic and thermal Enthalpies -723.608759 Eh
Sum of electronic and thermal Free Energies -723.656188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8562 -2.3839 0.0004 5.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9316 -75.1033 -71.8401 -7.1012 -0.0003 -0.0025

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