GENERAL INFO

Title: /Radical Abstractions/XAT P2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494958
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -231.313865394 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.1442 0.0000 1.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8913 -33.4944 -38.6521 0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.313865394 Eh
Zero-point correction 0.088203 Eh
Thermal correction to Energy 0.092532 Eh
Thermal correction to Enthalpy 0.093476 Eh
Thermal correction to Gibbs Free Energy 0.060177 Eh
Sum of electronic and zero-point Energies -231.225663 Eh
Sum of electronic and thermal Energies -231.221333 Eh
Sum of electronic and thermal Enthalpies -231.220389 Eh
Sum of electronic and thermal Free Energies -231.253689 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.1442 0.0000 1.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8913 -33.4944 -38.6521 0.0000 0.0001 0.0000

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