GENERAL INFO

Title: /conformations ts4prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500873
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: -1053.55136773 Eh

Spin

S^2

S**2 before annihilation = 0.4709

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6141 -2.3937 -5.7413 8.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7713 -144.0971 -125.1234 -22.8955 -1.5821 9.0102

JOB |

Energies

Energy Value Units
SCF Done: -1053.55136773 Eh
Zero-point correction 0.337908 Eh
Thermal correction to Energy 0.358646 Eh
Thermal correction to Enthalpy 0.359590 Eh
Thermal correction to Gibbs Free Energy 0.285418 Eh
Sum of electronic and zero-point Energies -1053.213460 Eh
Sum of electronic and thermal Energies -1053.192722 Eh
Sum of electronic and thermal Enthalpies -1053.191778 Eh
Sum of electronic and thermal Free Energies -1053.265949 Eh

Spin

S^2

S**2 before annihilation = 0.4709

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6141 -2.3937 -5.7413 8.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7713 -144.0971 -125.1234 -22.8955 -1.5821 9.0102

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