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: -1654.89349451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5083 -3.1693 -1.7511 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4124 -136.7964 -145.1681 -28.0131 -0.7397 -0.7050

JOB |

Energies

Energy Value Units
SCF Done: -1654.89354535 Eh
Zero-point correction 0.240144 Eh
Thermal correction to Energy 0.261610 Eh
Thermal correction to Enthalpy 0.262554 Eh
Thermal correction to Gibbs Free Energy 0.185551 Eh
Sum of electronic and zero-point Energies -1654.653402 Eh
Sum of electronic and thermal Energies -1654.631935 Eh
Sum of electronic and thermal Enthalpies -1654.630991 Eh
Sum of electronic and thermal Free Energies -1654.707994 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 3.3116 -1.5361 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6828 -131.5314 -144.8647 -25.7616 -1.0812 1.3840

Report data Creative Commons License
This HTML file Creative Commons License