GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion14 14_anion_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275228
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: -653.732039242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7699 4.4585 1.1191 5.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1852 -103.3891 -94.0762 1.7549 3.7806 -1.7057

JOB |

Energies

Energy Value Units
SCF Done: -653.732039242 Eh
Zero-point correction 0.245208 Eh
Thermal correction to Energy 0.259728 Eh
Thermal correction to Enthalpy 0.260672 Eh
Thermal correction to Gibbs Free Energy 0.204806 Eh
Sum of electronic and zero-point Energies -653.486831 Eh
Sum of electronic and thermal Energies -653.472311 Eh
Sum of electronic and thermal Enthalpies -653.471367 Eh
Sum of electronic and thermal Free Energies -653.527234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7699 4.4585 1.1191 5.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1852 -103.3891 -94.0762 1.7548 3.7806 -1.7057

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