GENERAL INFO

Title: 000236506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13FN2O2
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: -976.125680119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5848 -1.8941 -0.8198 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3994 -113.5005 -126.8353 -3.6608 0.9665 -7.2777

JOB |

Energies

Energy Value Units
SCF Done: -976.125709586 Eh
Zero-point correction 0.257005 Eh
Thermal correction to Energy 0.274393 Eh
Thermal correction to Enthalpy 0.275337 Eh
Thermal correction to Gibbs Free Energy 0.210126 Eh
Sum of electronic and zero-point Energies -975.868705 Eh
Sum of electronic and thermal Energies -975.851316 Eh
Sum of electronic and thermal Enthalpies -975.850372 Eh
Sum of electronic and thermal Free Energies -975.915584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5149 1.9394 -0.7588 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2546 -114.1279 -126.1867 -4.1239 -1.0750 7.7518

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