GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion14 14_anion_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275232
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H15O2
Calculation type: Geometry optimization Minimum
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: -653.742912744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8364 -2.0345 -0.2581 5.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2794 -109.0280 -105.7518 1.0816 5.4772 5.6193

JOB |

Energies

Energy Value Units
SCF Done: -653.742912744 Eh
Zero-point correction 0.245640 Eh
Thermal correction to Energy 0.260810 Eh
Thermal correction to Enthalpy 0.261754 Eh
Thermal correction to Gibbs Free Energy 0.204737 Eh
Sum of electronic and zero-point Energies -653.497273 Eh
Sum of electronic and thermal Energies -653.482103 Eh
Sum of electronic and thermal Enthalpies -653.481159 Eh
Sum of electronic and thermal Free Energies -653.538176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8364 -2.0345 -0.2581 5.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2794 -109.0280 -105.7518 1.0816 5.4772 5.6193

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