GENERAL INFO

Title: Singlet_O2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1173
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -150.254757762 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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
-10.6546 -10.3375 -8.9565 0.1331 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -150.254757762 Eh
Zero-point correction 0.003739 Eh
Thermal correction to Energy 0.006103 Eh
Thermal correction to Enthalpy 0.007047 Eh
Thermal correction to Gibbs Free Energy -0.015203 Eh
Sum of electronic and zero-point Energies -150.251018 Eh
Sum of electronic and thermal Energies -150.248655 Eh
Sum of electronic and thermal Enthalpies -150.247711 Eh
Sum of electronic and thermal Free Energies -150.269961 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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
-10.6546 -10.3375 -8.9565 0.1331 0.0000 -0.0000

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