GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion10 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275189
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H16O2
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: 0 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: -654.277076908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 -2.8105 -0.0001 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3395 -85.4140 -105.1428 3.3968 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -654.277076908 Eh
Zero-point correction 0.261218 Eh
Thermal correction to Energy 0.275948 Eh
Thermal correction to Enthalpy 0.276893 Eh
Thermal correction to Gibbs Free Energy 0.221197 Eh
Sum of electronic and zero-point Energies -654.015859 Eh
Sum of electronic and thermal Energies -654.001129 Eh
Sum of electronic and thermal Enthalpies -654.000184 Eh
Sum of electronic and thermal Free Energies -654.055880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 -2.8105 -0.0001 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3395 -85.4140 -105.1428 3.3968 -0.0003 0.0003

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