GENERAL INFO

Title: /1_profile ts5'a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500858
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C24H17NO
Calculation type: Geometry optimization TS
Method(s): uwB97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1053.56578685 Eh

Spin

S^2

S**2 before annihilation = 1.0393

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0958 -0.8294 -2.4280 6.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5379 -123.5136 -155.3650 1.0994 -5.9462 9.5817

JOB |

Energies

Energy Value Units
SCF Done: -1053.56578685 Eh
Zero-point correction 0.339503 Eh
Thermal correction to Energy 0.359331 Eh
Thermal correction to Enthalpy 0.360276 Eh
Thermal correction to Gibbs Free Energy 0.289076 Eh
Sum of electronic and zero-point Energies -1053.226283 Eh
Sum of electronic and thermal Energies -1053.206456 Eh
Sum of electronic and thermal Enthalpies -1053.205511 Eh
Sum of electronic and thermal Free Energies -1053.276711 Eh

Spin

S^2

S**2 before annihilation = 1.0393

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0958 -0.8294 -2.4280 6.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5379 -123.5136 -155.3650 1.0994 -5.9462 9.5817

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