GENERAL INFO

Title: TS_Cope_rearrangement
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480233
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C6H10
Calculation type: Geometry optimization TS
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -234.331450133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0567 -44.4704 -36.1839 1.9445 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -234.331450133 Eh
Zero-point correction 0.137111 Eh
Thermal correction to Energy 0.143333 Eh
Thermal correction to Enthalpy 0.144277 Eh
Thermal correction to Gibbs Free Energy 0.108604 Eh
Sum of electronic and zero-point Energies -234.194339 Eh
Sum of electronic and thermal Energies -234.188117 Eh
Sum of electronic and thermal Enthalpies -234.187173 Eh
Sum of electronic and thermal Free Energies -234.222846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0567 -44.4704 -36.1839 1.9444 0.0000 -0.0000

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