GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion15 15_anion_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275197
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

Full point group
Full point group C1 NOp 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: -653.719670750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1218 -0.9389 0.3720 1.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8259 -121.9189 -102.4468 6.6520 3.7787 1.0494

JOB |

Energies

Energy Value Units
SCF Done: -653.719670750 Eh
Zero-point correction 0.245462 Eh
Thermal correction to Energy 0.259557 Eh
Thermal correction to Enthalpy 0.260501 Eh
Thermal correction to Gibbs Free Energy 0.206138 Eh
Sum of electronic and zero-point Energies -653.474208 Eh
Sum of electronic and thermal Energies -653.460114 Eh
Sum of electronic and thermal Enthalpies -653.459170 Eh
Sum of electronic and thermal Free Energies -653.513532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1218 -0.9389 0.3720 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8259 -121.9189 -102.4468 6.6520 3.7787 1.0494

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