GENERAL INFO

Title: 000227098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7FN2O5
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: -893.290263000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3310 5.6292 -0.8184 7.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0053 -97.6691 -89.4566 16.7359 0.8727 0.5721

JOB |

Energies

Energy Value Units
SCF Done: -893.290248010 Eh
Zero-point correction 0.151470 Eh
Thermal correction to Energy 0.166447 Eh
Thermal correction to Enthalpy 0.167391 Eh
Thermal correction to Gibbs Free Energy 0.106932 Eh
Sum of electronic and zero-point Energies -893.138778 Eh
Sum of electronic and thermal Energies -893.123801 Eh
Sum of electronic and thermal Enthalpies -893.122857 Eh
Sum of electronic and thermal Free Energies -893.183316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7116 -5.3049 0.1146 7.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3941 -99.6201 -89.1483 16.9725 -2.1071 -0.9942

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