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: -1827.25421402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0368 0.1003 -1.3081 10.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4890 -191.3073 -173.3452 -5.9379 6.6699 9.9340

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Energies

Energy Value Units
SCF Done: -1827.25421402 Eh
Zero-point correction 0.330217 Eh
Thermal correction to Energy 0.357056 Eh
Thermal correction to Enthalpy 0.358000 Eh
Thermal correction to Gibbs Free Energy 0.271941 Eh
Sum of electronic and zero-point Energies -1826.923997 Eh
Sum of electronic and thermal Energies -1826.897158 Eh
Sum of electronic and thermal Enthalpies -1826.896214 Eh
Sum of electronic and thermal Free Energies -1826.982273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0368 0.1003 -1.3081 10.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4890 -191.3073 -173.3452 -5.9379 6.6699 9.9340

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Energies

Energy Value Units
SCF Done: -1827.25421402 Eh

Energy Value Units
HF -1827.254214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0368 0.1003 -1.3081 10.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4890 -191.3073 -173.3452 -5.9379 6.6699 9.9340

JOB |

Energies

Energy Value Units
SCF Done: -1827.25421402 Eh

Energy Value Units
HF -1827.254214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0368 0.1003 -1.3081 10.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4890 -191.3073 -173.3452 -5.9379 6.6699 9.9340

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1827.40824487 Eh

Energy Value Units
HF -1827.4082449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0970 0.1092 -1.0900 10.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6708 -189.8835 -172.3278 -6.2056 6.4265 9.7493

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