GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion9 9_anion_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275236
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: -653.742908986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8574 -2.9086 -0.3645 5.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2080 -105.5321 -95.8129 -3.4253 -3.7460 -0.5582

JOB |

Energies

Energy Value Units
SCF Done: -653.742908986 Eh
Zero-point correction 0.245093 Eh
Thermal correction to Energy 0.259579 Eh
Thermal correction to Enthalpy 0.260523 Eh
Thermal correction to Gibbs Free Energy 0.204957 Eh
Sum of electronic and zero-point Energies -653.497816 Eh
Sum of electronic and thermal Energies -653.483330 Eh
Sum of electronic and thermal Enthalpies -653.482386 Eh
Sum of electronic and thermal Free Energies -653.537952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8574 -2.9086 -0.3645 5.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2080 -105.5321 -95.8129 -3.4253 -3.7460 -0.5582

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