ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -2103.91836151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8355 -3.2826 -2.5300 5.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5939 -314.4642 -226.5609 -64.1964 -15.0528 -57.4073

JOB |

Energies

Energy Value Units
SCF Done: -2103.91836151 Eh
Zero-point correction 0.623218 Eh
Thermal correction to Energy 0.666903 Eh
Thermal correction to Enthalpy 0.667847 Eh
Thermal correction to Gibbs Free Energy 0.546769 Eh
Sum of electronic and zero-point Energies -2103.295143 Eh
Sum of electronic and thermal Energies -2103.251458 Eh
Sum of electronic and thermal Enthalpies -2103.250514 Eh
Sum of electronic and thermal Free Energies -2103.371592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8355 -3.2826 -2.5300 5.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5937 -314.4646 -226.5607 -64.1968 -15.0527 -57.4078

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