GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion14 14_anion_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275227
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.738970276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9818 3.3688 0.5976 6.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4264 -107.6008 -105.5333 2.5859 -4.8862 -7.3316

JOB |

Energies

Energy Value Units
SCF Done: -653.738970276 Eh
Zero-point correction 0.245376 Eh
Thermal correction to Energy 0.259754 Eh
Thermal correction to Enthalpy 0.260698 Eh
Thermal correction to Gibbs Free Energy 0.205590 Eh
Sum of electronic and zero-point Energies -653.493594 Eh
Sum of electronic and thermal Energies -653.479217 Eh
Sum of electronic and thermal Enthalpies -653.478272 Eh
Sum of electronic and thermal Free Energies -653.533380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9818 3.3688 0.5976 6.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4264 -107.6008 -105.5333 2.5859 -4.8862 -7.3316

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