GENERAL INFO

Title: TS_cyclobutene_ring_opening
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480231
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C4H6
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -155.768152857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.2385 0.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3880 -24.8097 -24.7964 -1.3791 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -155.768152857 Eh
Zero-point correction 0.081304 Eh
Thermal correction to Energy 0.085161 Eh
Thermal correction to Enthalpy 0.086105 Eh
Thermal correction to Gibbs Free Energy 0.056262 Eh
Sum of electronic and zero-point Energies -155.686849 Eh
Sum of electronic and thermal Energies -155.682992 Eh
Sum of electronic and thermal Enthalpies -155.682048 Eh
Sum of electronic and thermal Free Energies -155.711891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.2385 0.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3880 -24.8097 -24.7964 -1.3791 -0.0000 0.0000

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