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 SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -440.126977109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2143 -3.6923 0.9899 8.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7686 -49.3074 -42.7377 -13.1076 6.2699 -7.4310

JOB |

Energies

Energy Value Units
SCF Done: -440.126977109 Eh
Zero-point correction 0.156841 Eh
Thermal correction to Energy 0.165628 Eh
Thermal correction to Enthalpy 0.166572 Eh
Thermal correction to Gibbs Free Energy 0.122496 Eh
Sum of electronic and zero-point Energies -439.970136 Eh
Sum of electronic and thermal Energies -439.961349 Eh
Sum of electronic and thermal Enthalpies -439.960405 Eh
Sum of electronic and thermal Free Energies -440.004481 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1821 -3.6823 0.8287 8.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4710 -49.2504 -43.7204 -12.9956 6.3915 -7.0089

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