GENERAL INFO

Title: /Marcus_Theory/EnT O2_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494996
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: O2
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 3

Full point group
Full point group D*H NOp 8

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: -150.155661721 Eh

Spin

S^2

S**2 before annihilation = 2.0071

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
-9.7291 -9.7291 -10.5491 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -150.155661721 Eh
Zero-point correction 0.004042 Eh
Thermal correction to Energy 0.006404 Eh
Thermal correction to Enthalpy 0.007348 Eh
Thermal correction to Gibbs Free Energy -0.015899 Eh
Sum of electronic and zero-point Energies -150.151620 Eh
Sum of electronic and thermal Energies -150.149258 Eh
Sum of electronic and thermal Enthalpies -150.148314 Eh
Sum of electronic and thermal Free Energies -150.171561 Eh

Spin

S^2

S**2 before annihilation = 2.0071

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
-9.7291 -9.7291 -10.5491 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License