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: -2073.26479329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6339 -0.8650 5.1456 6.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0778 -175.7177 -172.1291 -7.3144 33.6748 -9.2365

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Energies

Energy Value Units
SCF Done: -2073.26479329 Eh
Zero-point correction 0.239893 Eh
Thermal correction to Energy 0.265470 Eh
Thermal correction to Enthalpy 0.266414 Eh
Thermal correction to Gibbs Free Energy 0.181657 Eh
Sum of electronic and zero-point Energies -2073.024901 Eh
Sum of electronic and thermal Energies -2072.999323 Eh
Sum of electronic and thermal Enthalpies -2072.998379 Eh
Sum of electronic and thermal Free Energies -2073.083136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6339 -0.8650 5.1456 6.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0778 -175.7177 -172.1291 -7.3144 33.6748 -9.2365

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Energies

Energy Value Units
SCF Done: -2073.26479329 Eh

Energy Value Units
HF -2073.2647933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6339 -0.8650 5.1456 6.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0778 -175.7177 -172.1291 -7.3144 33.6748 -9.2365

JOB |

Energies

Energy Value Units
SCF Done: -2073.26479329 Eh

Energy Value Units
HF -2073.2647933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6339 -0.8650 5.1456 6.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0778 -175.7177 -172.1291 -7.3144 33.6748 -9.2365

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2073.43071140 Eh

Energy Value Units
HF -2073.4307114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3177 -0.6499 4.9368 6.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5377 -173.9897 -170.7202 -7.1066 32.7706 -9.0760

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