ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -1484.51255292 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4084 -5.2987 12.7112 13.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3433 -192.3938 -161.4939 -13.6383 -2.3483 -63.2682

JOB |

Energies

Energy Value Units
SCF Done: -1484.51255292 Eh
Zero-point correction 0.295622 Eh
Thermal correction to Energy 0.322104 Eh
Thermal correction to Enthalpy 0.323048 Eh
Thermal correction to Gibbs Free Energy 0.238748 Eh
Sum of electronic and zero-point Energies -1484.216931 Eh
Sum of electronic and thermal Energies -1484.190449 Eh
Sum of electronic and thermal Enthalpies -1484.189505 Eh
Sum of electronic and thermal Free Energies -1484.273805 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4084 -5.2987 12.7112 13.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3433 -192.3938 -161.4939 -13.6383 -2.3483 -63.2682

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