GENERAL INFO

Title: TS_for_linear_chain_breaking_L4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446136
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C14H30
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: -550.356624619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 0.0000 0.0000 0.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5682 -93.5247 -92.9718 0.0000 0.0000 -0.0367

JOB |

Energies

Energy Value Units
SCF Done: -550.356624619 Eh
Zero-point correction 0.410522 Eh
Thermal correction to Energy 0.425750 Eh
Thermal correction to Enthalpy 0.426694 Eh
Thermal correction to Gibbs Free Energy 0.372188 Eh
Sum of electronic and zero-point Energies -549.946103 Eh
Sum of electronic and thermal Energies -549.930875 Eh
Sum of electronic and thermal Enthalpies -549.929930 Eh
Sum of electronic and thermal Free Energies -549.984437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 0.0000 0.0000 0.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5682 -93.5247 -92.9718 0.0000 0.0000 -0.0367

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