GENERAL INFO

Title: 000023092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 3 N 4 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: -1124.67506744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7110 5.6482 -0.0010 5.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3722 -117.6859 -104.0717 8.9784 -0.0058 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -1124.67505055 Eh
Zero-point correction 0.120972 Eh
Thermal correction to Energy 0.134752 Eh
Thermal correction to Enthalpy 0.135696 Eh
Thermal correction to Gibbs Free Energy 0.079352 Eh
Sum of electronic and zero-point Energies -1124.554079 Eh
Sum of electronic and thermal Energies -1124.540298 Eh
Sum of electronic and thermal Enthalpies -1124.539354 Eh
Sum of electronic and thermal Free Energies -1124.595699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9409 -5.5733 0.0006 5.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9717 -118.6090 -104.0717 -9.1227 -0.0075 0.0084

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