GENERAL INFO

Title: 000090260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 F 3 N 1 O 3
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: -1001.63727324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9222 -0.1858 0.2406 2.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7898 -100.6886 -103.6568 10.4080 -0.5036 0.0668

JOB |

Energies

Energy Value Units
SCF Done: -1001.63726869 Eh
Zero-point correction 0.154463 Eh
Thermal correction to Energy 0.169372 Eh
Thermal correction to Enthalpy 0.170316 Eh
Thermal correction to Gibbs Free Energy 0.110045 Eh
Sum of electronic and zero-point Energies -1001.482806 Eh
Sum of electronic and thermal Energies -1001.467896 Eh
Sum of electronic and thermal Enthalpies -1001.466952 Eh
Sum of electronic and thermal Free Energies -1001.527223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9186 0.2775 -0.1911 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7611 -100.0248 -103.6571 -10.3916 0.5151 0.2361

Report data Creative Commons License
This HTML file Creative Commons License