GENERAL INFO

Title: TS_R10R13_breaking_R10_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446123
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: -902.344247856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7628 0.3332 -0.0120 0.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8344 -151.1926 -149.7980 -0.3948 0.1334 -0.5887

JOB |

Energies

Energy Value Units
SCF Done: -902.344247856 Eh
Zero-point correction 0.641854 Eh
Thermal correction to Energy 0.667126 Eh
Thermal correction to Enthalpy 0.668070 Eh
Thermal correction to Gibbs Free Energy 0.591666 Eh
Sum of electronic and zero-point Energies -901.702394 Eh
Sum of electronic and thermal Energies -901.677122 Eh
Sum of electronic and thermal Enthalpies -901.676178 Eh
Sum of electronic and thermal Free Energies -901.752582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7628 0.3332 -0.0120 0.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8345 -151.1926 -149.7981 -0.3948 0.1334 -0.5887

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