GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion32 32_anion_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275185
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H15O2
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -653.710340698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 1.8978 -3.5982 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2849 -98.3758 -102.1480 9.4268 -11.7841 7.6450

JOB |

Energies

Energy Value Units
SCF Done: -653.710340698 Eh
Zero-point correction 0.244960 Eh
Thermal correction to Energy 0.259383 Eh
Thermal correction to Enthalpy 0.260328 Eh
Thermal correction to Gibbs Free Energy 0.205186 Eh
Sum of electronic and zero-point Energies -653.465381 Eh
Sum of electronic and thermal Energies -653.450957 Eh
Sum of electronic and thermal Enthalpies -653.450013 Eh
Sum of electronic and thermal Free Energies -653.505155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 1.8978 -3.5982 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2849 -98.3758 -102.1480 9.4268 -11.7841 7.6450

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