GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion10 12_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275188
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: -653.741373274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1770 -5.0077 1.3130 6.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2714 -102.7679 -114.5321 -3.1233 2.6116 8.5490

JOB |

Energies

Energy Value Units
SCF Done: -653.741373274 Eh
Zero-point correction 0.246599 Eh
Thermal correction to Energy 0.261402 Eh
Thermal correction to Enthalpy 0.262346 Eh
Thermal correction to Gibbs Free Energy 0.206369 Eh
Sum of electronic and zero-point Energies -653.494774 Eh
Sum of electronic and thermal Energies -653.479971 Eh
Sum of electronic and thermal Enthalpies -653.479027 Eh
Sum of electronic and thermal Free Energies -653.535004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1770 -5.0077 1.3130 6.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2714 -102.7679 -114.5321 -3.1233 2.6116 8.5490

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