GENERAL INFO

Title: /1_profile ts4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500868
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: -1053.55456018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6033 -5.5920 1.2641 5.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5097 -143.6478 -128.0554 -7.8533 -2.6869 9.9497

JOB |

Energies

Energy Value Units
SCF Done: -1053.55456018 Eh
Zero-point correction 0.339093 Eh
Thermal correction to Energy 0.359644 Eh
Thermal correction to Enthalpy 0.360588 Eh
Thermal correction to Gibbs Free Energy 0.286079 Eh
Sum of electronic and zero-point Energies -1053.215467 Eh
Sum of electronic and thermal Energies -1053.194916 Eh
Sum of electronic and thermal Enthalpies -1053.193972 Eh
Sum of electronic and thermal Free Energies -1053.268481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6033 -5.5920 1.2641 5.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5097 -143.6478 -128.0554 -7.8533 -2.6869 9.9497

Report data Creative Commons License
This HTML file Creative Commons License