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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1764.79790559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3163 -7.8156 2.4621 11.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5421 -186.5519 -165.7703 -25.0255 -7.7549 9.7636

JOB |

Energies

Energy Value Units
SCF Done: -1764.79790559 Eh
Zero-point correction 0.347662 Eh
Thermal correction to Energy 0.374082 Eh
Thermal correction to Enthalpy 0.375026 Eh
Thermal correction to Gibbs Free Energy 0.290396 Eh
Sum of electronic and zero-point Energies -1764.450243 Eh
Sum of electronic and thermal Energies -1764.423823 Eh
Sum of electronic and thermal Enthalpies -1764.422879 Eh
Sum of electronic and thermal Free Energies -1764.507509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3163 -7.8156 2.4621 11.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5421 -186.5519 -165.7703 -25.0255 -7.7549 9.7636

JOB |

Energies

Energy Value Units
SCF Done: -1764.79790559 Eh

Energy Value Units
HF -1764.7979056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3163 -7.8156 2.4620 11.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5421 -186.5519 -165.7703 -25.0255 -7.7549 9.7636

JOB |

Energies

Energy Value Units
SCF Done: -1764.79790559 Eh

Energy Value Units
HF -1764.7979056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3163 -7.8156 2.4620 11.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5421 -186.5519 -165.7703 -25.0255 -7.7549 9.7636

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.94417551 Eh

Energy Value Units
HF -1764.9441755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2814 -7.8243 2.1934 11.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9374 -184.8725 -164.8362 -23.9375 -7.7688 9.5169

Report data Creative Commons License
This HTML file Creative Commons License