GENERAL INFO

Title: /1_profile ts4'a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500859
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C24H17NO
Calculation type: Geometry optimization TS
Method(s):
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: -1053.55474081 Eh

Spin

S^2

S**2 before annihilation = 0.1462

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6663 1.2313 -4.0971 5.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1985 -120.9320 -142.6920 -0.8261 -13.7577 9.9466

JOB |

Energies

Energy Value Units
SCF Done: -1053.55474081 Eh
Zero-point correction 0.338380 Eh
Thermal correction to Energy 0.359069 Eh
Thermal correction to Enthalpy 0.360013 Eh
Thermal correction to Gibbs Free Energy 0.285688 Eh
Sum of electronic and zero-point Energies -1053.216361 Eh
Sum of electronic and thermal Energies -1053.195672 Eh
Sum of electronic and thermal Enthalpies -1053.194728 Eh
Sum of electronic and thermal Free Energies -1053.269053 Eh

Spin

S^2

S**2 before annihilation = 0.1462

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6663 1.2313 -4.0971 5.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1985 -120.9320 -142.6920 -0.8261 -13.7577 9.9466

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