GENERAL INFO

Title: TS_R10R15_breaking_R10_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446129
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C25H50
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: -980.899595917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 0.0332 -0.1917 0.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0900 -166.8609 -162.2599 -0.7018 0.1153 -0.2788

JOB |

Energies

Energy Value Units
SCF Done: -980.899595917 Eh
Zero-point correction 0.697755 Eh
Thermal correction to Energy 0.725359 Eh
Thermal correction to Enthalpy 0.726303 Eh
Thermal correction to Gibbs Free Energy 0.645006 Eh
Sum of electronic and zero-point Energies -980.201841 Eh
Sum of electronic and thermal Energies -980.174237 Eh
Sum of electronic and thermal Enthalpies -980.173293 Eh
Sum of electronic and thermal Free Energies -980.254590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 0.0332 -0.1917 0.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0901 -166.8609 -162.2599 -0.7018 0.1153 -0.2788

Report data Creative Commons License
This HTML file Creative Commons License