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: -1381.95489756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 2.9660 4.1750 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5251 -168.5747 -140.5740 2.5031 -1.2113 -1.3216

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Energies

Energy Value Units
SCF Done: -1381.95489756 Eh
Zero-point correction 0.364698 Eh
Thermal correction to Energy 0.384428 Eh
Thermal correction to Enthalpy 0.385372 Eh
Thermal correction to Gibbs Free Energy 0.312260 Eh
Sum of electronic and zero-point Energies -1381.590199 Eh
Sum of electronic and thermal Energies -1381.570470 Eh
Sum of electronic and thermal Enthalpies -1381.569526 Eh
Sum of electronic and thermal Free Energies -1381.642638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 2.9660 4.1750 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5252 -168.5747 -140.5740 2.5031 -1.2113 -1.3216

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Energies

Energy Value Units
SCF Done: -1381.95489756 Eh

Energy Value Units
HF -1381.9548976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 2.9660 4.1750 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5251 -168.5747 -140.5741 2.5031 -1.2113 -1.3216

JOB |

Energies

Energy Value Units
SCF Done: -1381.95489756 Eh

Energy Value Units
HF -1381.9548976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 2.9660 4.1750 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5251 -168.5747 -140.5741 2.5031 -1.2113 -1.3216

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1382.02078742 Eh

Energy Value Units
HF -1382.0207874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3155 2.9316 4.1433 6.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6500 -168.3951 -140.3271 2.4666 -1.1698 -1.3558

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