GENERAL INFO

Title: 000287219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HF4NO2
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: -756.822249574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.7483 -0.0006 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9975 -56.3713 -60.9999 -0.0002 -1.3116 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -756.822237330 Eh
Zero-point correction 0.055953 Eh
Thermal correction to Energy 0.064438 Eh
Thermal correction to Enthalpy 0.065382 Eh
Thermal correction to Gibbs Free Energy 0.022418 Eh
Sum of electronic and zero-point Energies -756.766284 Eh
Sum of electronic and thermal Energies -756.757800 Eh
Sum of electronic and thermal Enthalpies -756.756855 Eh
Sum of electronic and thermal Free Energies -756.799820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7482 -0.0006 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1193 -56.0156 -60.8780 0.0000 -0.0023 -0.0007

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