GENERAL INFO

Title: /benzyne/p-benzyne p-benzyne_s_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486187
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian
Formula: C6H4
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -230.830187725 Eh

Spin

S^2

S**2 before annihilation = 0.9966

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
-29.5694 -34.0322 -38.8632 -3.8654 0.0047 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -230.830187725 Eh
Zero-point correction 0.074710 Eh
Thermal correction to Energy 0.082303 Eh
Thermal correction to Enthalpy 0.083580 Eh
Thermal correction to Gibbs Free Energy 0.035420 Eh
Sum of electronic and zero-point Energies -230.755477 Eh
Sum of electronic and thermal Energies -230.747885 Eh
Sum of electronic and thermal Enthalpies -230.746608 Eh
Sum of electronic and thermal Free Energies -230.794768 Eh

Spin

S^2

S**2 before annihilation = 0.9966

IR spectrum

Selected frequency:

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
-29.5694 -34.0322 -38.8632 -3.8654 0.0047 -0.0036

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