ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -749.466425728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7582 1.2478 -4.2823 4.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1189 -101.6053 -100.8589 -2.4883 9.8583 2.0707

JOB |

Energies

Energy Value Units
SCF Done: -749.466425728 Eh
Zero-point correction 0.306843 Eh
Thermal correction to Energy 0.323883 Eh
Thermal correction to Enthalpy 0.324828 Eh
Thermal correction to Gibbs Free Energy 0.260381 Eh
Sum of electronic and zero-point Energies -749.159582 Eh
Sum of electronic and thermal Energies -749.142542 Eh
Sum of electronic and thermal Enthalpies -749.141598 Eh
Sum of electronic and thermal Free Energies -749.206045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7582 1.2478 -4.2823 4.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1190 -101.6053 -100.8589 -2.4883 9.8583 2.0707

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