ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -1556.15132767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 0.9870 1.2222 1.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9473 -175.6734 -164.2085 -0.8664 -1.4371 10.4631

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Energies

Energy Value Units
SCF Done: -1556.15132767 Eh
Zero-point correction 0.367171 Eh
Thermal correction to Energy 0.395512 Eh
Thermal correction to Enthalpy 0.396456 Eh
Thermal correction to Gibbs Free Energy 0.307006 Eh
Sum of electronic and zero-point Energies -1555.784156 Eh
Sum of electronic and thermal Energies -1555.755816 Eh
Sum of electronic and thermal Enthalpies -1555.754872 Eh
Sum of electronic and thermal Free Energies -1555.844322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 0.9870 1.2222 1.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9473 -175.6734 -164.2085 -0.8664 -1.4371 10.4631

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Energies

Energy Value Units
SCF Done: -1556.15132767 Eh

Energy Value Units
HF -1556.1513277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 0.9870 1.2222 1.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9473 -175.6734 -164.2085 -0.8664 -1.4371 10.4631

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132767 Eh

Energy Value Units
HF -1556.1513277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 0.9870 1.2222 1.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9473 -175.6734 -164.2085 -0.8664 -1.4371 10.4631

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1556.26905900 Eh

Energy Value Units
HF -1556.269059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5916 0.8472 1.1873 1.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1679 -174.3460 -164.0568 -0.7625 -1.6463 9.6506

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