GENERAL INFO

Title: 000267857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F3N2O2
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: -1135.09463306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7253 3.8585 -2.0152 5.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5493 -126.7429 -123.4073 5.5495 12.5454 -0.1491

JOB |

Energies

Energy Value Units
SCF Done: -1135.09464421 Eh
Zero-point correction 0.209841 Eh
Thermal correction to Energy 0.228274 Eh
Thermal correction to Enthalpy 0.229218 Eh
Thermal correction to Gibbs Free Energy 0.161885 Eh
Sum of electronic and zero-point Energies -1134.884803 Eh
Sum of electronic and thermal Energies -1134.866370 Eh
Sum of electronic and thermal Enthalpies -1134.865426 Eh
Sum of electronic and thermal Free Energies -1134.932759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7483 -2.2820 3.6826 5.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3981 -126.1851 -124.9408 -11.6605 -7.4722 1.6226

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