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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1113.14485850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4040 -0.6143 1.5875 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9447 -84.4716 -100.1732 -5.5278 -11.9606 -2.9822

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Energies

Energy Value Units
SCF Done: -1113.14485850 Eh
Zero-point correction 0.221883 Eh
Thermal correction to Energy 0.237038 Eh
Thermal correction to Enthalpy 0.237982 Eh
Thermal correction to Gibbs Free Energy 0.176816 Eh
Sum of electronic and zero-point Energies -1112.922976 Eh
Sum of electronic and thermal Energies -1112.907820 Eh
Sum of electronic and thermal Enthalpies -1112.906876 Eh
Sum of electronic and thermal Free Energies -1112.968043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4040 -0.6143 1.5875 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9448 -84.4716 -100.1732 -5.5278 -11.9606 -2.9822

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Energies

Energy Value Units
SCF Done: -1113.14485850 Eh

Energy Value Units
HF -1113.1448585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4040 -0.6143 1.5875 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9447 -84.4716 -100.1732 -5.5278 -11.9606 -2.9822

JOB |

Energies

Energy Value Units
SCF Done: -1113.14485850 Eh

Energy Value Units
HF -1113.1448585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4040 -0.6143 1.5875 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9447 -84.4716 -100.1732 -5.5278 -11.9606 -2.9822

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19320778 Eh

Energy Value Units
HF -1113.1932078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4428 -0.5235 1.5866 2.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6801 -84.5078 -99.6330 -5.5582 -12.0829 -2.8393

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