GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion14 14_anion_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275226
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: -653.727147912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7009 5.2782 0.7110 7.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6162 -110.4761 -91.8399 5.9546 -0.1421 0.4027

JOB |

Energies

Energy Value Units
SCF Done: -653.727147912 Eh
Zero-point correction 0.245691 Eh
Thermal correction to Energy 0.259772 Eh
Thermal correction to Enthalpy 0.260716 Eh
Thermal correction to Gibbs Free Energy 0.206556 Eh
Sum of electronic and zero-point Energies -653.481456 Eh
Sum of electronic and thermal Energies -653.467376 Eh
Sum of electronic and thermal Enthalpies -653.466431 Eh
Sum of electronic and thermal Free Energies -653.520592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7009 5.2782 0.7110 7.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6162 -110.4761 -91.8399 5.9546 -0.1421 0.4027

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