GENERAL INFO

Title: /extra ts7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500871
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: -1053.55460217 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1163 1.3680 -4.6554 5.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9691 -120.8324 -140.7216 -0.8691 -15.7441 9.6500

JOB |

Energies

Energy Value Units
SCF Done: -1053.55460217 Eh
Zero-point correction 0.339043 Eh
Thermal correction to Energy 0.359606 Eh
Thermal correction to Enthalpy 0.360551 Eh
Thermal correction to Gibbs Free Energy 0.286298 Eh
Sum of electronic and zero-point Energies -1053.215559 Eh
Sum of electronic and thermal Energies -1053.194996 Eh
Sum of electronic and thermal Enthalpies -1053.194052 Eh
Sum of electronic and thermal Free Energies -1053.268304 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1163 1.3680 -4.6554 5.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9691 -120.8324 -140.7216 -0.8691 -15.7441 9.6500

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