GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion14 14_anion_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275225
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H15O2
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -653.702217633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3746 1.7762 -0.7868 8.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4320 -105.9877 -94.2201 -1.7789 1.6804 0.8763

JOB |

Energies

Energy Value Units
SCF Done: -653.702217633 Eh
Zero-point correction 0.244702 Eh
Thermal correction to Energy 0.258874 Eh
Thermal correction to Enthalpy 0.259819 Eh
Thermal correction to Gibbs Free Energy 0.205511 Eh
Sum of electronic and zero-point Energies -653.457515 Eh
Sum of electronic and thermal Energies -653.443343 Eh
Sum of electronic and thermal Enthalpies -653.442399 Eh
Sum of electronic and thermal Free Energies -653.496707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3746 1.7762 -0.7868 8.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4320 -105.9877 -94.2201 -1.7789 1.6804 0.8763

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