ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -76.4251273544 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8414 0.0000 1.2894 2.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8997 -7.1338 -4.5263 -0.0000 -0.5130 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4251273544 Eh
Zero-point correction 0.021327 Eh
Thermal correction to Energy 0.024163 Eh
Thermal correction to Enthalpy 0.025107 Eh
Thermal correction to Gibbs Free Energy 0.003013 Eh
Sum of electronic and zero-point Energies -76.403800 Eh
Sum of electronic and thermal Energies -76.400965 Eh
Sum of electronic and thermal Enthalpies -76.400021 Eh
Sum of electronic and thermal Free Energies -76.422114 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8414 -0.0000 1.2894 2.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8997 -7.1338 -4.5263 -0.0000 -0.5130 -0.0000

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