GENERAL INFO

Title: TS_R10R12_breaking_R12_ring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446119
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C22H44
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: -863.102389731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4971 0.1425 0.1981 0.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2888 -142.8861 -144.9998 0.0105 0.3986 0.0306

JOB |

Energies

Energy Value Units
SCF Done: -863.102389731 Eh
Zero-point correction 0.617105 Eh
Thermal correction to Energy 0.640004 Eh
Thermal correction to Enthalpy 0.640948 Eh
Thermal correction to Gibbs Free Energy 0.569977 Eh
Sum of electronic and zero-point Energies -862.485284 Eh
Sum of electronic and thermal Energies -862.462386 Eh
Sum of electronic and thermal Enthalpies -862.461442 Eh
Sum of electronic and thermal Free Energies -862.532413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4971 0.1424 0.1981 0.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2888 -142.8861 -144.9998 0.0104 0.3986 0.0306

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