GENERAL INFO

Title: 000262900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4F5NO2
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: -1010.54085049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5180 0.0187 -5.5137 6.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4334 -98.2399 -83.8893 -0.0974 22.5269 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1010.54084854 Eh
Zero-point correction 0.113939 Eh
Thermal correction to Energy 0.127515 Eh
Thermal correction to Enthalpy 0.128459 Eh
Thermal correction to Gibbs Free Energy 0.072702 Eh
Sum of electronic and zero-point Energies -1010.426910 Eh
Sum of electronic and thermal Energies -1010.413334 Eh
Sum of electronic and thermal Enthalpies -1010.412390 Eh
Sum of electronic and thermal Free Energies -1010.468147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6384 0.0228 5.4572 6.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4866 -98.2398 -85.2101 0.1150 22.4150 0.0161

Report data Creative Commons License
This HTML file Creative Commons License