GENERAL INFO

Title: Benzyne
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319776
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C6H4
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -230.721424499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.3962 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3809 -28.2082 -34.4138 0.0002 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -230.721424499 Eh
Zero-point correction 0.074607 Eh
Thermal correction to Energy 0.079232 Eh
Thermal correction to Enthalpy 0.080176 Eh
Thermal correction to Gibbs Free Energy 0.047771 Eh
Sum of electronic and zero-point Energies -230.646818 Eh
Sum of electronic and thermal Energies -230.642193 Eh
Sum of electronic and thermal Enthalpies -230.641249 Eh
Sum of electronic and thermal Free Energies -230.673654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.3962 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3809 -28.2082 -34.4138 0.0002 0.0000 0.0000

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