GENERAL INFO

Title: 000006264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 1 N 2 O 4
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: -739.655348085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7235 -4.1524 -0.0108 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0850 -72.4158 -70.3111 -1.5998 -0.0141 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -739.655345482 Eh
Zero-point correction 0.092535 Eh
Thermal correction to Energy 0.102279 Eh
Thermal correction to Enthalpy 0.103224 Eh
Thermal correction to Gibbs Free Energy 0.056341 Eh
Sum of electronic and zero-point Energies -739.562810 Eh
Sum of electronic and thermal Energies -739.553066 Eh
Sum of electronic and thermal Enthalpies -739.552122 Eh
Sum of electronic and thermal Free Energies -739.599004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6969 4.1570 0.0108 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0740 -72.2678 -70.3111 1.5304 0.0146 -0.0121

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