GENERAL INFO

Title: 000265996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11F3N2O
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: -1023.18654288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3845 -1.6885 0.0005 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8735 -103.2757 -122.6077 -16.5484 0.0043 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1023.18654328 Eh
Zero-point correction 0.224357 Eh
Thermal correction to Energy 0.240902 Eh
Thermal correction to Enthalpy 0.241846 Eh
Thermal correction to Gibbs Free Energy 0.177110 Eh
Sum of electronic and zero-point Energies -1022.962186 Eh
Sum of electronic and thermal Energies -1022.945641 Eh
Sum of electronic and thermal Enthalpies -1022.944697 Eh
Sum of electronic and thermal Free Energies -1023.009434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3614 -1.7339 -0.0001 3.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2627 -102.9870 -122.6076 16.3605 -0.0025 -0.0019

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