GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion9 9_anion_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275234
Program: Gaussian 16 ES64L-G16RevA.03
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.704731211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3028 1.8076 -1.0468 8.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9361 -105.6452 -95.4986 -2.7645 1.8813 0.8678

JOB |

Energies

Energy Value Units
SCF Done: -653.704731211 Eh
Zero-point correction 0.244759 Eh
Thermal correction to Energy 0.258895 Eh
Thermal correction to Enthalpy 0.259840 Eh
Thermal correction to Gibbs Free Energy 0.205870 Eh
Sum of electronic and zero-point Energies -653.459973 Eh
Sum of electronic and thermal Energies -653.445836 Eh
Sum of electronic and thermal Enthalpies -653.444892 Eh
Sum of electronic and thermal Free Energies -653.498861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3028 1.8076 -1.0468 8.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9362 -105.6452 -95.4987 -2.7645 1.8813 0.8678

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