GENERAL INFO

Title: 000247439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4F3N3O3
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: -995.495852787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0314 5.9719 -0.4434 7.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6298 -91.7927 -95.7722 17.3017 1.7021 0.6369

JOB |

Energies

Energy Value Units
SCF Done: -995.495854312 Eh
Zero-point correction 0.120769 Eh
Thermal correction to Energy 0.136157 Eh
Thermal correction to Enthalpy 0.137101 Eh
Thermal correction to Gibbs Free Energy 0.077588 Eh
Sum of electronic and zero-point Energies -995.375085 Eh
Sum of electronic and thermal Energies -995.359697 Eh
Sum of electronic and thermal Enthalpies -995.358753 Eh
Sum of electronic and thermal Free Energies -995.418266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2888 5.7478 -0.4046 7.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0952 -92.6363 -95.7298 18.2196 1.0516 0.8655

Report data Creative Commons License
This HTML file Creative Commons License