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: -2375.29003635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9117 3.6637 -0.0312 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3659 -112.1428 -127.2882 0.1794 2.6551 0.1421

JOB |

Energies

Energy Value Units
SCF Done: -2375.29002602 Eh
Zero-point correction 0.143139 Eh
Thermal correction to Energy 0.158710 Eh
Thermal correction to Enthalpy 0.159654 Eh
Thermal correction to Gibbs Free Energy 0.098243 Eh
Sum of electronic and zero-point Energies -2375.146887 Eh
Sum of electronic and thermal Energies -2375.131316 Eh
Sum of electronic and thermal Enthalpies -2375.130372 Eh
Sum of electronic and thermal Free Energies -2375.191784 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9684 -3.6491 -0.0291 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5363 -110.2776 -127.1930 -0.5613 -2.1810 -0.2064

Report data Creative Commons License
This HTML file Creative Commons License