GENERAL INFO

Title: TS_for_ring_breaking_R10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446146
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C20H42
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: -785.872883811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5006 0.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6095 -129.0766 -132.4457 -0.4776 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -785.872883811 Eh
Zero-point correction 0.574397 Eh
Thermal correction to Energy 0.599024 Eh
Thermal correction to Enthalpy 0.599968 Eh
Thermal correction to Gibbs Free Energy 0.522543 Eh
Sum of electronic and zero-point Energies -785.298487 Eh
Sum of electronic and thermal Energies -785.273860 Eh
Sum of electronic and thermal Enthalpies -785.272916 Eh
Sum of electronic and thermal Free Energies -785.350341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5006 0.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6094 -129.0766 -132.4456 -0.4776 0.0000 0.0001

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