GENERAL INFO

Title: 000223076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HF3N2O4
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: -937.938057214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.8874 0.0008 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6382 -82.0689 -83.6374 0.0159 1.3473 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -937.938057416 Eh
Zero-point correction 0.075097 Eh
Thermal correction to Energy 0.087928 Eh
Thermal correction to Enthalpy 0.088872 Eh
Thermal correction to Gibbs Free Energy 0.034533 Eh
Sum of electronic and zero-point Energies -937.862961 Eh
Sum of electronic and thermal Energies -937.850130 Eh
Sum of electronic and thermal Enthalpies -937.849186 Eh
Sum of electronic and thermal Free Energies -937.903524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 3.8874 -0.0023 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5979 -81.9651 -83.6776 -0.0052 -1.6429 0.0043

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