GENERAL INFO

Title: 000223120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9F3N2O
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: -907.782366965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2538 3.0601 -0.3000 7.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3204 -98.4314 -98.9517 -10.6332 -0.6796 0.4921

JOB |

Energies

Energy Value Units
SCF Done: -907.782369537 Eh
Zero-point correction 0.182242 Eh
Thermal correction to Energy 0.196368 Eh
Thermal correction to Enthalpy 0.197312 Eh
Thermal correction to Gibbs Free Energy 0.140733 Eh
Sum of electronic and zero-point Energies -907.600127 Eh
Sum of electronic and thermal Energies -907.586002 Eh
Sum of electronic and thermal Enthalpies -907.585058 Eh
Sum of electronic and thermal Free Energies -907.641636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2883 2.9921 -0.0030 7.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3328 -97.7782 -98.9779 -10.0136 0.0208 0.0208

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