GENERAL INFO

Title: TS_R10R11_breaking_R11_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446116
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C21H42
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -823.802343806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 0.0875 0.1067 0.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6903 -136.6459 -138.4882 -0.2970 0.2177 0.6074

JOB |

Energies

Energy Value Units
SCF Done: -823.802343805 Eh
Zero-point correction 0.589380 Eh
Thermal correction to Energy 0.610923 Eh
Thermal correction to Enthalpy 0.611867 Eh
Thermal correction to Gibbs Free Energy 0.544037 Eh
Sum of electronic and zero-point Energies -823.212963 Eh
Sum of electronic and thermal Energies -823.191421 Eh
Sum of electronic and thermal Enthalpies -823.190477 Eh
Sum of electronic and thermal Free Energies -823.258307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 0.0875 0.1067 0.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6902 -136.6458 -138.4882 -0.2970 0.2177 0.6074

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