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: -857.758016596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3948 1.0036 -0.3210 1.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3611 -130.7149 -133.9460 -6.5886 -0.6133 1.6768

JOB |

Energies

Energy Value Units
SCF Done: -857.758149359 Eh
Zero-point correction 0.520080 Eh
Thermal correction to Energy 0.542453 Eh
Thermal correction to Enthalpy 0.543397 Eh
Thermal correction to Gibbs Free Energy 0.470888 Eh
Sum of electronic and zero-point Energies -857.238069 Eh
Sum of electronic and thermal Energies -857.215697 Eh
Sum of electronic and thermal Enthalpies -857.214753 Eh
Sum of electronic and thermal Free Energies -857.287262 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4022 -0.9747 0.3735 1.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2029 -130.7090 -134.1113 6.5625 0.2992 1.5068

Report data Creative Commons License
This HTML file Creative Commons License