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: -655.937985739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 -4.2423 -0.3260 4.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7977 -93.6647 -82.0390 -17.6642 2.8000 0.3031

JOB |

Energies

Energy Value Units
SCF Done: -655.937936325 Eh
Zero-point correction 0.289768 Eh
Thermal correction to Energy 0.307660 Eh
Thermal correction to Enthalpy 0.308604 Eh
Thermal correction to Gibbs Free Energy 0.240247 Eh
Sum of electronic and zero-point Energies -655.648168 Eh
Sum of electronic and thermal Energies -655.630277 Eh
Sum of electronic and thermal Enthalpies -655.629333 Eh
Sum of electronic and thermal Free Energies -655.697689 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0925 -4.1423 0.9695 4.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4842 -92.6363 -83.4881 -16.1929 8.1277 3.8878

Report data Creative Commons License
This HTML file Creative Commons License