GENERAL INFO

Title: TS_R10R11_breaking_R10_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446117
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: -823.791789847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2748 -0.0981 -0.1564 0.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1506 -137.6044 -137.2876 0.1799 -0.0862 0.8287

JOB |

Energies

Energy Value Units
SCF Done: -823.791789847 Eh
Zero-point correction 0.587737 Eh
Thermal correction to Energy 0.609578 Eh
Thermal correction to Enthalpy 0.610522 Eh
Thermal correction to Gibbs Free Energy 0.542089 Eh
Sum of electronic and zero-point Energies -823.204053 Eh
Sum of electronic and thermal Energies -823.182212 Eh
Sum of electronic and thermal Enthalpies -823.181268 Eh
Sum of electronic and thermal Free Energies -823.249701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2748 -0.0981 -0.1564 0.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1507 -137.6044 -137.2876 0.1799 -0.0862 0.8287

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