GENERAL INFO

Title: 000242747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11F4NO2
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: -1029.23807362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6519 3.0750 -0.3284 4.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9592 -107.1687 -104.7880 -14.3798 -0.5396 0.7066

JOB |

Energies

Energy Value Units
SCF Done: -1029.23807282 Eh
Zero-point correction 0.207010 Eh
Thermal correction to Energy 0.223852 Eh
Thermal correction to Enthalpy 0.224796 Eh
Thermal correction to Gibbs Free Energy 0.161597 Eh
Sum of electronic and zero-point Energies -1029.031063 Eh
Sum of electronic and thermal Energies -1029.014221 Eh
Sum of electronic and thermal Enthalpies -1029.013277 Eh
Sum of electronic and thermal Free Energies -1029.076476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6624 3.0708 0.2368 4.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0966 -106.8692 -104.8310 14.2607 0.8500 -0.2040

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