GENERAL INFO

Title: TS_R10R14_breaking_R10_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446126
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H48
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: -941.640933343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8431 0.1553 0.1757 0.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8951 -158.8093 -155.9434 -0.2279 0.2894 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -941.640933343 Eh
Zero-point correction 0.668936 Eh
Thermal correction to Energy 0.695451 Eh
Thermal correction to Enthalpy 0.696395 Eh
Thermal correction to Gibbs Free Energy 0.617858 Eh
Sum of electronic and zero-point Energies -940.971998 Eh
Sum of electronic and thermal Energies -940.945483 Eh
Sum of electronic and thermal Enthalpies -940.944538 Eh
Sum of electronic and thermal Free Energies -941.023076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8431 0.1553 0.1757 0.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8952 -158.8094 -155.9434 -0.2279 0.2894 0.0259

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