GENERAL INFO

Title: TS_for_linear_chain_breaking_L10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446145
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: -785.893717980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6876 0.0000 0.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3183 -133.4299 -132.6764 0.0000 0.2776 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -785.893717980 Eh
Zero-point correction 0.577695 Eh
Thermal correction to Energy 0.601536 Eh
Thermal correction to Enthalpy 0.602480 Eh
Thermal correction to Gibbs Free Energy 0.526484 Eh
Sum of electronic and zero-point Energies -785.316022 Eh
Sum of electronic and thermal Energies -785.292182 Eh
Sum of electronic and thermal Enthalpies -785.291238 Eh
Sum of electronic and thermal Free Energies -785.367233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6876 0.0000 0.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3182 -133.4299 -132.6763 0.0000 0.2776 0.0000

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