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: -2187.95496692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5066 12.8686 1.7085 16.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2451 -168.4981 -174.6950 -14.7697 -4.8921 -3.3095

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Energies

Energy Value Units
SCF Done: -2187.95496692 Eh
Zero-point correction 0.286672 Eh
Thermal correction to Energy 0.311495 Eh
Thermal correction to Enthalpy 0.312439 Eh
Thermal correction to Gibbs Free Energy 0.231743 Eh
Sum of electronic and zero-point Energies -2187.668295 Eh
Sum of electronic and thermal Energies -2187.643472 Eh
Sum of electronic and thermal Enthalpies -2187.642528 Eh
Sum of electronic and thermal Free Energies -2187.723224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5066 12.8686 1.7085 16.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2451 -168.4981 -174.6950 -14.7697 -4.8921 -3.3095

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Energies

Energy Value Units
SCF Done: -2187.95496692 Eh

Energy Value Units
HF -2187.9549669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5066 12.8686 1.7085 16.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2451 -168.4982 -174.6950 -14.7697 -4.8921 -3.3095

JOB |

Energies

Energy Value Units
SCF Done: -2187.95496692 Eh

Energy Value Units
HF -2187.9549669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5066 12.8686 1.7085 16.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2451 -168.4981 -174.6950 -14.7697 -4.8921 -3.3095

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2188.10560976 Eh

Energy Value Units
HF -2188.1056098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2650 12.7027 1.6249 15.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7957 -167.5179 -173.5607 -14.0698 -4.9773 -3.3541

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