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: -2013.44735212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 1.5184 2.0867 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3021 -250.1776 -275.4263 -27.2551 4.5122 -6.9129

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Energies

Energy Value Units
SCF Done: -2013.44735212 Eh
Zero-point correction 0.679740 Eh
Thermal correction to Energy 0.719069 Eh
Thermal correction to Enthalpy 0.720013 Eh
Thermal correction to Gibbs Free Energy 0.606220 Eh
Sum of electronic and zero-point Energies -2012.767612 Eh
Sum of electronic and thermal Energies -2012.728283 Eh
Sum of electronic and thermal Enthalpies -2012.727339 Eh
Sum of electronic and thermal Free Energies -2012.841132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 1.5184 2.0867 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3021 -250.1776 -275.4263 -27.2551 4.5122 -6.9129

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Energies

Energy Value Units
SCF Done: -2013.44735212 Eh

Energy Value Units
HF -2013.4473521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 1.5184 2.0867 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3021 -250.1776 -275.4263 -27.2551 4.5122 -6.9129

JOB |

Energies

Energy Value Units
SCF Done: -2013.44735212 Eh

Energy Value Units
HF -2013.4473521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 1.5184 2.0867 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3021 -250.1776 -275.4263 -27.2551 4.5122 -6.9129

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2013.57894761 Eh

Energy Value Units
HF -2013.5789476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9656 1.4644 2.2211 2.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.7900 -249.3448 -274.3697 -27.0564 4.2314 -6.9081

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