GENERAL INFO

Title: /BDE H_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474039
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: H
Calculation type: Geometry optimization Minimum
Method(s): UM06 UM062X UPBE1PBE
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 OH NOp 48

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: -0.497927502614 Eh

Spin

S^2

S**2 before annihilation = 0.7500

JOB |

Energies

Energy Value Units
SCF Done: -0.497927502614 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.010654 Eh
Sum of electronic and zero-point Energies -0.497928 Eh
Sum of electronic and thermal Energies -0.496511 Eh
Sum of electronic and thermal Enthalpies -0.495567 Eh
Sum of electronic and thermal Free Energies -0.508582 Eh

Spin

S^2

S**2 before annihilation = 0.7500

JOB |

Energies

Energy Value Units
SCF Done: -0.499968128143 Eh

Spin

S^2

S**2 before annihilation = 0.7500

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
-1.4118 -1.4118 -1.4118 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -0.498221959951 Eh

Spin

S^2

S**2 before annihilation = 0.7500

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
-1.4387 -1.4387 -1.4387 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -0.501173136143 Eh

Spin

S^2

S**2 before annihilation = 0.7500

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
-1.4188 -1.4188 -1.4188 0.0000 0.0000 0.0000

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