GENERAL INFO

Title: /common/phenyl_radical phenyl_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305689
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): UMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -231.147647037 Eh

Spin

S^2

S**2 before annihilation = 0.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3820 0.6614 -0.0003 0.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4266 -29.2325 -39.8205 1.9713 0.0022 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -231.147647037 Eh
Zero-point correction 0.087694 Eh
Thermal correction to Energy 0.092072 Eh
Thermal correction to Enthalpy 0.093016 Eh
Thermal correction to Gibbs Free Energy 0.059624 Eh
Sum of electronic and zero-point Energies -231.059953 Eh
Sum of electronic and thermal Energies -231.055575 Eh
Sum of electronic and thermal Enthalpies -231.054631 Eh
Sum of electronic and thermal Free Energies -231.088023 Eh

Spin

S^2

S**2 before annihilation = 0.7659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3820 0.6614 -0.0003 0.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4266 -29.2325 -39.8205 1.9713 0.0022 -0.0058

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