GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion9 9_anion_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275235
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: -653.727268784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2998 5.3240 0.0836 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2542 -111.2743 -93.1270 5.7974 -1.4256 0.7622

JOB |

Energies

Energy Value Units
SCF Done: -653.727268784 Eh
Zero-point correction 0.245457 Eh
Thermal correction to Energy 0.259856 Eh
Thermal correction to Enthalpy 0.260800 Eh
Thermal correction to Gibbs Free Energy 0.205618 Eh
Sum of electronic and zero-point Energies -653.481811 Eh
Sum of electronic and thermal Energies -653.467413 Eh
Sum of electronic and thermal Enthalpies -653.466469 Eh
Sum of electronic and thermal Free Energies -653.521651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2998 5.3240 0.0836 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2543 -111.2743 -93.1270 5.7974 -1.4256 0.7622

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