GENERAL INFO

Title: 5a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443355
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C22H28O3
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
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: -1080.49126814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3163 0.8461 -3.2888 3.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9836 -139.5823 -155.5394 -0.0656 0.6207 4.1775

JOB |

Energies

Energy Value Units
SCF Done: -1080.49126814 Eh
Zero-point correction 0.459133 Eh
Thermal correction to Energy 0.482995 Eh
Thermal correction to Enthalpy 0.483939 Eh
Thermal correction to Gibbs Free Energy 0.407253 Eh
Sum of electronic and zero-point Energies -1080.032135 Eh
Sum of electronic and thermal Energies -1080.008273 Eh
Sum of electronic and thermal Enthalpies -1080.007329 Eh
Sum of electronic and thermal Free Energies -1080.084015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3163 0.8461 -3.2888 3.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9835 -139.5822 -155.5394 -0.0656 0.6206 4.1775

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