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: -1556.17410859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9333 -1.8259 1.5068 2.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3481 -165.8069 -158.8724 11.3296 2.7409 3.0187

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Energies

Energy Value Units
SCF Done: -1556.17410859 Eh
Zero-point correction 0.365894 Eh
Thermal correction to Energy 0.394411 Eh
Thermal correction to Enthalpy 0.395355 Eh
Thermal correction to Gibbs Free Energy 0.304400 Eh
Sum of electronic and zero-point Energies -1555.808214 Eh
Sum of electronic and thermal Energies -1555.779697 Eh
Sum of electronic and thermal Enthalpies -1555.778753 Eh
Sum of electronic and thermal Free Energies -1555.869709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9333 -1.8259 1.5068 2.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3481 -165.8069 -158.8724 11.3296 2.7409 3.0187

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Energies

Energy Value Units
SCF Done: -1556.17410859 Eh

Energy Value Units
HF -1556.1741086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9333 -1.8259 1.5068 2.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3481 -165.8069 -158.8724 11.3296 2.7409 3.0187

JOB |

Energies

Energy Value Units
SCF Done: -1556.17410859 Eh

Energy Value Units
HF -1556.1741086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9333 -1.8259 1.5068 2.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3481 -165.8069 -158.8724 11.3296 2.7409 3.0187

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1556.28898863 Eh

Energy Value Units
HF -1556.2889886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9493 -1.8391 1.3487 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4647 -164.8859 -158.5063 10.4180 2.6650 3.0475

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