GENERAL INFO

Title: /Cyclopentadiene_dimerization TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480601
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C10H12
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -388.222584628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.2338 -0.0008 0.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3039 -57.1113 -58.4941 0.0018 -2.4492 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -388.222584628 Eh
Zero-point correction 0.190917 Eh
Thermal correction to Energy 0.198016 Eh
Thermal correction to Enthalpy 0.198960 Eh
Thermal correction to Gibbs Free Energy 0.159762 Eh
Sum of electronic and zero-point Energies -388.031668 Eh
Sum of electronic and thermal Energies -388.024568 Eh
Sum of electronic and thermal Enthalpies -388.023624 Eh
Sum of electronic and thermal Free Energies -388.062823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.2338 -0.0008 0.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3039 -57.1113 -58.4941 0.0017 -2.4492 -0.0002

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