GENERAL INFO

Title: 000235936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5F3N2O3
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: -941.420391395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0792 0.6446 -2.4582 3.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9277 -95.9892 -91.5891 13.0690 1.9698 -0.3156

JOB |

Energies

Energy Value Units
SCF Done: -941.420369428 Eh
Zero-point correction 0.127748 Eh
Thermal correction to Energy 0.142390 Eh
Thermal correction to Enthalpy 0.143334 Eh
Thermal correction to Gibbs Free Energy 0.085318 Eh
Sum of electronic and zero-point Energies -941.292622 Eh
Sum of electronic and thermal Energies -941.277979 Eh
Sum of electronic and thermal Enthalpies -941.277035 Eh
Sum of electronic and thermal Free Energies -941.335052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0117 -1.1340 -2.3343 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2165 -98.3868 -91.5305 11.9513 -3.3928 1.5659

Report data Creative Commons License
This HTML file Creative Commons License