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: -940.766353042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6349 2.9213 0.0205 8.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5991 -131.5877 -124.9306 -12.3031 -0.3767 -4.8956

JOB |

Energies

Energy Value Units
SCF Done: -940.766283351 Eh
Zero-point correction 0.366320 Eh
Thermal correction to Energy 0.387499 Eh
Thermal correction to Enthalpy 0.388443 Eh
Thermal correction to Gibbs Free Energy 0.312424 Eh
Sum of electronic and zero-point Energies -940.399964 Eh
Sum of electronic and thermal Energies -940.378784 Eh
Sum of electronic and thermal Enthalpies -940.377840 Eh
Sum of electronic and thermal Free Energies -940.453859 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4455 3.3686 -0.2119 8.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3987 -134.3315 -123.9743 12.6870 0.6297 4.9388

Report data Creative Commons License
This HTML file Creative Commons License