GENERAL INFO

Title: 000016858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12128
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: -1124.65531211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0754 3.3483 -0.0012 5.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5801 -100.4288 -113.7600 7.4355 -0.0137 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1124.65531294 Eh
Zero-point correction 0.119765 Eh
Thermal correction to Energy 0.133194 Eh
Thermal correction to Enthalpy 0.134138 Eh
Thermal correction to Gibbs Free Energy 0.078692 Eh
Sum of electronic and zero-point Energies -1124.535548 Eh
Sum of electronic and thermal Energies -1124.522119 Eh
Sum of electronic and thermal Enthalpies -1124.521175 Eh
Sum of electronic and thermal Free Energies -1124.576621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0915 -3.3285 0.0021 5.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1784 -100.6011 -113.7600 -7.3041 0.0064 -0.0139

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