GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion9 9_anion_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275237
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: -653.734391063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5138 4.9264 0.7439 6.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1047 -103.5555 -94.4568 1.5630 2.8762 -2.3022

JOB |

Energies

Energy Value Units
SCF Done: -653.734391063 Eh
Zero-point correction 0.245335 Eh
Thermal correction to Energy 0.259304 Eh
Thermal correction to Enthalpy 0.260248 Eh
Thermal correction to Gibbs Free Energy 0.206669 Eh
Sum of electronic and zero-point Energies -653.489056 Eh
Sum of electronic and thermal Energies -653.475087 Eh
Sum of electronic and thermal Enthalpies -653.474143 Eh
Sum of electronic and thermal Free Energies -653.527722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5138 4.9264 0.7439 6.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1047 -103.5555 -94.4568 1.5630 2.8763 -2.3022

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