ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1179.48229854 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3230 -3.4137 4.7491 5.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2267 -171.3466 -126.3790 -17.9293 -9.3804 -61.0507

JOB |

Energies

Energy Value Units
SCF Done: -1179.48229854 Eh
Zero-point correction 0.219126 Eh
Thermal correction to Energy 0.237511 Eh
Thermal correction to Enthalpy 0.238455 Eh
Thermal correction to Gibbs Free Energy 0.172624 Eh
Sum of electronic and zero-point Energies -1179.263172 Eh
Sum of electronic and thermal Energies -1179.244787 Eh
Sum of electronic and thermal Enthalpies -1179.243843 Eh
Sum of electronic and thermal Free Energies -1179.309674 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3230 -3.4137 4.7491 5.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2267 -171.3466 -126.3790 -17.9293 -9.3804 -61.0507

Report data Creative Commons License
This HTML file Creative Commons License