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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2073.26631338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -0.9711 4.3161 6.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8327 -174.9498 -171.5056 -6.5931 33.0466 -8.7780

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Energies

Energy Value Units
SCF Done: -2073.26631338 Eh
Zero-point correction 0.240142 Eh
Thermal correction to Energy 0.265720 Eh
Thermal correction to Enthalpy 0.266664 Eh
Thermal correction to Gibbs Free Energy 0.181975 Eh
Sum of electronic and zero-point Energies -2073.026171 Eh
Sum of electronic and thermal Energies -2073.000593 Eh
Sum of electronic and thermal Enthalpies -2072.999649 Eh
Sum of electronic and thermal Free Energies -2073.084338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -0.9711 4.3161 6.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8327 -174.9498 -171.5056 -6.5931 33.0466 -8.7780

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Energies

Energy Value Units
SCF Done: -2073.26631338 Eh

Energy Value Units
HF -2073.2663134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -0.9711 4.3161 6.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8327 -174.9498 -171.5056 -6.5931 33.0466 -8.7780

JOB |

Energies

Energy Value Units
SCF Done: -2073.26631338 Eh

Energy Value Units
HF -2073.2663134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -0.9711 4.3161 6.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8327 -174.9498 -171.5056 -6.5931 33.0466 -8.7780

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2073.43312054 Eh

Energy Value Units
HF -2073.4331205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2547 -0.7592 4.1371 5.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2329 -173.2241 -170.1308 -6.4524 32.0787 -8.6154

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