GENERAL INFO

Title: O2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485720
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: O2
Calculation type: Single point Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group D*H NOp 8

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

JOB |

Energies

Energy Value Units
SCF Done: -150.266580535 Eh
Zero-point correction 0.004046 Eh
Thermal correction to Energy 0.006408 Eh
Thermal correction to Enthalpy 0.007352 Eh
Thermal correction to Gibbs Free Energy -0.015906 Eh
Sum of electronic and zero-point Energies -150.262534 Eh
Sum of electronic and thermal Energies -150.260172 Eh
Sum of electronic and thermal Enthalpies -150.259228 Eh
Sum of electronic and thermal Free Energies -150.282486 Eh

Spin

S^2

S**2 before annihilation = 2.0118

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
-10.1018 -10.1018 -10.5827 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License