GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion14 14_anion_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275233
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

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: -653.741017024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2181 -4.2412 5.5079 8.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3647 -116.6474 -100.9435 10.1293 -1.8093 -0.8982

JOB |

Energies

Energy Value Units
SCF Done: -653.741017024 Eh
Zero-point correction 0.247077 Eh
Thermal correction to Energy 0.261903 Eh
Thermal correction to Enthalpy 0.262847 Eh
Thermal correction to Gibbs Free Energy 0.206346 Eh
Sum of electronic and zero-point Energies -653.493940 Eh
Sum of electronic and thermal Energies -653.479114 Eh
Sum of electronic and thermal Enthalpies -653.478170 Eh
Sum of electronic and thermal Free Energies -653.534671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2181 -4.2412 5.5079 8.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3647 -116.6474 -100.9435 10.1293 -1.8093 -0.8982

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