GENERAL INFO

Title: TS_Hexatriene_electrocyclization
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480232
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C6H8
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -233.129427058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 -0.2650 -0.0000 0.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6037 -34.4388 -37.0178 0.8549 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -233.129426975 Eh
Zero-point correction 0.115381 Eh
Thermal correction to Energy 0.121021 Eh
Thermal correction to Enthalpy 0.121966 Eh
Thermal correction to Gibbs Free Energy 0.086300 Eh
Sum of electronic and zero-point Energies -233.014046 Eh
Sum of electronic and thermal Energies -233.008406 Eh
Sum of electronic and thermal Enthalpies -233.007461 Eh
Sum of electronic and thermal Free Energies -233.043127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3460 -0.2794 -0.0000 0.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5265 -34.5160 -37.0178 1.0230 0.0000 -0.0000

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