GENERAL INFO

Title: 000239003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8F6N2O2
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: -1167.44383922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.6902 0.0064 0.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0227 -104.3829 -100.9693 0.0039 3.2465 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1167.44386446 Eh
Zero-point correction 0.169355 Eh
Thermal correction to Energy 0.186459 Eh
Thermal correction to Enthalpy 0.187404 Eh
Thermal correction to Gibbs Free Energy 0.122085 Eh
Sum of electronic and zero-point Energies -1167.274510 Eh
Sum of electronic and thermal Energies -1167.257405 Eh
Sum of electronic and thermal Enthalpies -1167.256461 Eh
Sum of electronic and thermal Free Energies -1167.321779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.6902 0.0078 0.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7998 -104.5226 -101.1914 0.0036 4.4771 0.0076

Report data Creative Commons License
This HTML file Creative Commons License