GENERAL INFO

Title: 000277872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F3N4O4
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: -1165.10910495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6456 -1.4455 -2.6885 5.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7289 -126.5551 -111.1332 -2.6037 -7.9988 0.7964

JOB |

Energies

Energy Value Units
SCF Done: -1165.10910145 Eh
Zero-point correction 0.169860 Eh
Thermal correction to Energy 0.187776 Eh
Thermal correction to Enthalpy 0.188720 Eh
Thermal correction to Gibbs Free Energy 0.120838 Eh
Sum of electronic and zero-point Energies -1164.939241 Eh
Sum of electronic and thermal Energies -1164.921326 Eh
Sum of electronic and thermal Enthalpies -1164.920382 Eh
Sum of electronic and thermal Free Energies -1164.988264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6670 -1.3793 -2.6860 5.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3065 -126.6214 -111.1292 -2.9500 -7.4641 0.7690

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