GENERAL INFO

Title: TS_R10R12_breaking_R10_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446120
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C22H44
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: -863.086385305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6634 0.1037 0.0857 0.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0717 -144.7000 -142.6349 0.1253 0.7303 0.4520

JOB |

Energies

Energy Value Units
SCF Done: -863.086385305 Eh
Zero-point correction 0.613439 Eh
Thermal correction to Energy 0.637237 Eh
Thermal correction to Enthalpy 0.638181 Eh
Thermal correction to Gibbs Free Energy 0.565393 Eh
Sum of electronic and zero-point Energies -862.472946 Eh
Sum of electronic and thermal Energies -862.449148 Eh
Sum of electronic and thermal Enthalpies -862.448204 Eh
Sum of electronic and thermal Free Energies -862.520992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6634 0.1037 0.0857 0.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0717 -144.7000 -142.6349 0.1253 0.7303 0.4520

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