GENERAL INFO

Title: TS_R10R20_breaking_R20_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446131
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C30H60
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: -1177.23895354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2694 0.0902 0.0359 0.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9288 -195.7595 -197.5975 -0.0835 -0.0894 0.1929

JOB |

Energies

Energy Value Units
SCF Done: -1177.23895354 Eh
Zero-point correction 0.840005 Eh
Thermal correction to Energy 0.873846 Eh
Thermal correction to Enthalpy 0.874790 Eh
Thermal correction to Gibbs Free Energy 0.778009 Eh
Sum of electronic and zero-point Energies -1176.398949 Eh
Sum of electronic and thermal Energies -1176.365108 Eh
Sum of electronic and thermal Enthalpies -1176.364164 Eh
Sum of electronic and thermal Free Energies -1176.460944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2694 0.0902 0.0359 0.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9288 -195.7595 -197.5975 -0.0836 -0.0894 0.1929

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