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: -542.556473465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 0.1114 -1.8723 1.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5275 -75.4228 -84.7323 3.3729 13.3810 -2.4939

JOB |

Energies

Energy Value Units
SCF Done: -542.556498574 Eh
Zero-point correction 0.269141 Eh
Thermal correction to Energy 0.283766 Eh
Thermal correction to Enthalpy 0.284710 Eh
Thermal correction to Gibbs Free Energy 0.225111 Eh
Sum of electronic and zero-point Energies -542.287358 Eh
Sum of electronic and thermal Energies -542.272733 Eh
Sum of electronic and thermal Enthalpies -542.271788 Eh
Sum of electronic and thermal Free Energies -542.331388 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 0.2304 1.8612 1.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5713 -75.2904 -85.0548 -2.5230 13.0523 2.1408

Report data Creative Commons License
This HTML file Creative Commons License