ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

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

JOB |

Energies

Energy Value Units
SCF Done: -1933.24140455 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0752 0.0749 -0.0753 0.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.4656 -301.4673 -301.4614 -0.0276 0.0306 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -1933.24140453 Eh
Zero-point correction 0.066312 Eh
Thermal correction to Energy 0.113656 Eh
Thermal correction to Enthalpy 0.114600 Eh
Thermal correction to Gibbs Free Energy -0.026207 Eh
Sum of electronic and zero-point Energies -1933.175093 Eh
Sum of electronic and thermal Energies -1933.127749 Eh
Sum of electronic and thermal Enthalpies -1933.126805 Eh
Sum of electronic and thermal Free Energies -1933.267612 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 0.0540 -0.0545 0.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.0444 -302.0457 -302.0409 -0.0114 0.0134 -0.0125

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