GENERAL INFO

Title: /1_profile ts6'con
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500861
Program: Gaussian 16 ES64L-G16RevA.03
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: -1053.57572835 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9241 0.4611 -2.2321 7.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9407 -129.8895 -135.8880 15.9619 0.9725 -11.2458

JOB |

Energies

Energy Value Units
SCF Done: -1053.57572835 Eh
Zero-point correction 0.341578 Eh
Thermal correction to Energy 0.361191 Eh
Thermal correction to Enthalpy 0.362135 Eh
Thermal correction to Gibbs Free Energy 0.290425 Eh
Sum of electronic and zero-point Energies -1053.234151 Eh
Sum of electronic and thermal Energies -1053.214537 Eh
Sum of electronic and thermal Enthalpies -1053.213593 Eh
Sum of electronic and thermal Free Energies -1053.285303 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9241 0.4611 -2.2321 7.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9407 -129.8895 -135.8880 15.9619 0.9725 -11.2458

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