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: -2187.91531362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0958 6.2783 1.9264 8.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9372 -179.3389 -176.1346 -22.7993 4.7641 1.5067

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Energies

Energy Value Units
SCF Done: -2187.91531363 Eh
Zero-point correction 0.287007 Eh
Thermal correction to Energy 0.312340 Eh
Thermal correction to Enthalpy 0.313285 Eh
Thermal correction to Gibbs Free Energy 0.229488 Eh
Sum of electronic and zero-point Energies -2187.628306 Eh
Sum of electronic and thermal Energies -2187.602973 Eh
Sum of electronic and thermal Enthalpies -2187.602029 Eh
Sum of electronic and thermal Free Energies -2187.685825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0958 6.2783 1.9264 8.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9372 -179.3389 -176.1346 -22.7993 4.7641 1.5067

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Energies

Energy Value Units
SCF Done: -2187.91531362 Eh

Energy Value Units
HF -2187.9153136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0958 6.2783 1.9264 8.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9372 -179.3389 -176.1346 -22.7993 4.7641 1.5067

JOB |

Energies

Energy Value Units
SCF Done: -2187.91531362 Eh

Energy Value Units
HF -2187.9153136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0958 6.2783 1.9264 8.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9372 -179.3389 -176.1346 -22.7993 4.7641 1.5067

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2188.07037529 Eh

Energy Value Units
HF -2188.0703753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0108 6.0503 1.9029 8.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4948 -177.6720 -174.9931 -22.1183 4.6094 1.1430

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