GENERAL INFO

Title: TS_R10R13_breaking_R13_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446122
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C23H46
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: -902.366258398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5131 0.1448 0.1275 0.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9798 -149.8978 -151.4794 -0.1290 -0.1494 -0.3691

JOB |

Energies

Energy Value Units
SCF Done: -902.366258398 Eh
Zero-point correction 0.645501 Eh
Thermal correction to Energy 0.669689 Eh
Thermal correction to Enthalpy 0.670634 Eh
Thermal correction to Gibbs Free Energy 0.597148 Eh
Sum of electronic and zero-point Energies -901.720757 Eh
Sum of electronic and thermal Energies -901.696569 Eh
Sum of electronic and thermal Enthalpies -901.695625 Eh
Sum of electronic and thermal Free Energies -901.769111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5131 0.1447 0.1275 0.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9799 -149.8978 -151.4794 -0.1290 -0.1494 -0.3691

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