ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1764.76752033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5515 -4.9696 1.6038 7.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4625 -180.0708 -168.1348 18.7336 5.7070 7.5556

JOB |

Energies

Energy Value Units
SCF Done: -1764.76752033 Eh
Zero-point correction 0.348673 Eh
Thermal correction to Energy 0.375101 Eh
Thermal correction to Enthalpy 0.376045 Eh
Thermal correction to Gibbs Free Energy 0.291868 Eh
Sum of electronic and zero-point Energies -1764.418847 Eh
Sum of electronic and thermal Energies -1764.392419 Eh
Sum of electronic and thermal Enthalpies -1764.391475 Eh
Sum of electronic and thermal Free Energies -1764.475652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5515 -4.9696 1.6038 7.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4625 -180.0708 -168.1348 18.7336 5.7070 7.5556

JOB |

Energies

Energy Value Units
SCF Done: -1764.76752033 Eh

Energy Value Units
HF -1764.7675203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5515 -4.9696 1.6038 7.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4625 -180.0708 -168.1348 18.7336 5.7070 7.5556

JOB |

Energies

Energy Value Units
SCF Done: -1764.76752033 Eh

Energy Value Units
HF -1764.7675203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5515 -4.9696 1.6038 7.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4625 -180.0708 -168.1348 18.7336 5.7070 7.5556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.91659263 Eh

Energy Value Units
HF -1764.9165926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5177 -4.9521 1.3964 7.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8849 -178.5475 -167.1786 17.7196 5.6286 7.2796

Report data Creative Commons License
This HTML file Creative Commons License