GENERAL INFO

Title: O2-t-m06l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: O2
Calculation type: Geometry optimization Minimum
Method(s): UM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -150.314154363 Eh

Spin

S^2

S**2 before annihilation = 2.0092

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
-10.4678 -10.0475 -10.0475 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -150.314154363 Eh
Zero-point correction 0.003752 Eh
Thermal correction to Energy 0.006115 Eh
Thermal correction to Enthalpy 0.007060 Eh
Thermal correction to Gibbs Free Energy -0.016230 Eh
Sum of electronic and zero-point Energies -150.310402 Eh
Sum of electronic and thermal Energies -150.308039 Eh
Sum of electronic and thermal Enthalpies -150.307095 Eh
Sum of electronic and thermal Free Energies -150.330384 Eh

Spin

S^2

S**2 before annihilation = 2.0092

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
-10.4678 -10.0475 -10.0475 0.0000 0.0000 0.0000

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