GENERAL INFO

Title: 000094951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -814.806766836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7490 2.3632 -0.0504 2.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6013 -85.9455 -75.6709 -2.7292 -0.0125 0.2655

JOB |

Energies

Energy Value Units
SCF Done: -814.806776239 Eh
Zero-point correction 0.095830 Eh
Thermal correction to Energy 0.106339 Eh
Thermal correction to Enthalpy 0.107283 Eh
Thermal correction to Gibbs Free Energy 0.059000 Eh
Sum of electronic and zero-point Energies -814.710946 Eh
Sum of electronic and thermal Energies -814.700437 Eh
Sum of electronic and thermal Enthalpies -814.699493 Eh
Sum of electronic and thermal Free Energies -814.747776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6924 2.4046 0.0011 2.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4501 -86.0377 -75.6639 3.0203 -0.0105 0.0376

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