ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -417.465533524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3301 0.1082 -0.0030 0.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
58.2857 -19.6548 -19.6583 0.4641 -0.0358 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -417.465533524 Eh
Zero-point correction 0.006939 Eh
Thermal correction to Energy 0.012909 Eh
Thermal correction to Enthalpy 0.013853 Eh
Thermal correction to Gibbs Free Energy -0.019933 Eh
Sum of electronic and zero-point Energies -417.458595 Eh
Sum of electronic and thermal Energies -417.452625 Eh
Sum of electronic and thermal Enthalpies -417.451680 Eh
Sum of electronic and thermal Free Energies -417.485466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3301 0.1082 -0.0030 0.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
58.2857 -19.6548 -19.6583 0.4641 -0.0358 -0.0003

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