GENERAL INFO

Title: TS_for_ring_breaking_R10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446140
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C16H34
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: -628.848348506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5045 0.0000 0.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7302 -105.8378 -108.8882 0.0001 2.2439 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -628.848348506 Eh
Zero-point correction 0.463194 Eh
Thermal correction to Energy 0.482055 Eh
Thermal correction to Enthalpy 0.483000 Eh
Thermal correction to Gibbs Free Energy 0.420254 Eh
Sum of electronic and zero-point Energies -628.385155 Eh
Sum of electronic and thermal Energies -628.366293 Eh
Sum of electronic and thermal Enthalpies -628.365349 Eh
Sum of electronic and thermal Free Energies -628.428095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5045 0.0000 0.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7303 -105.8378 -108.8882 0.0001 2.2439 -0.0001

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