GENERAL INFO

Title: 000129216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 N 2 O 5
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: -894.701348702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8256 -0.8466 1.3564 5.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7475 -98.6007 -93.1232 12.3418 10.9683 -4.7598

JOB |

Energies

Energy Value Units
SCF Done: -894.701336121 Eh
Zero-point correction 0.176714 Eh
Thermal correction to Energy 0.191522 Eh
Thermal correction to Enthalpy 0.192466 Eh
Thermal correction to Gibbs Free Energy 0.132582 Eh
Sum of electronic and zero-point Energies -894.524622 Eh
Sum of electronic and thermal Energies -894.509814 Eh
Sum of electronic and thermal Enthalpies -894.508870 Eh
Sum of electronic and thermal Free Energies -894.568754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8359 -0.3804 1.5205 5.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5809 -101.1289 -91.0097 14.5412 7.4089 -2.7427

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