GENERAL INFO

Title: TS_for_linear_chain_breaking_L8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446142
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C18H38
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: -707.381182449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7835 0.0001 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2267 -120.1305 -119.5944 0.0000 -0.0768 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -707.381182449 Eh
Zero-point correction 0.522001 Eh
Thermal correction to Energy 0.543040 Eh
Thermal correction to Enthalpy 0.543984 Eh
Thermal correction to Gibbs Free Energy 0.475259 Eh
Sum of electronic and zero-point Energies -706.859182 Eh
Sum of electronic and thermal Energies -706.838143 Eh
Sum of electronic and thermal Enthalpies -706.837199 Eh
Sum of electronic and thermal Free Energies -706.905924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7835 0.0001 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2267 -120.1305 -119.5944 0.0000 -0.0768 -0.0001

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