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: -831.191248076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1227 1.5610 -0.0848 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0073 -122.0868 -118.1628 -8.4442 -3.6365 -3.5015

JOB |

Energies

Energy Value Units
SCF Done: -831.191239439 Eh
Zero-point correction 0.428002 Eh
Thermal correction to Energy 0.447563 Eh
Thermal correction to Enthalpy 0.448507 Eh
Thermal correction to Gibbs Free Energy 0.378406 Eh
Sum of electronic and zero-point Energies -830.763237 Eh
Sum of electronic and thermal Energies -830.743676 Eh
Sum of electronic and thermal Enthalpies -830.742732 Eh
Sum of electronic and thermal Free Energies -830.812834 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1285 1.5581 0.0514 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0514 -121.9447 -118.3419 8.4539 -3.6254 3.6244

Report data Creative Commons License
This HTML file Creative Commons License