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: -920.708653507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6108 -3.6298 2.1026 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2491 -124.7937 -134.8375 6.9539 0.3143 -1.0113

JOB |

Energies

Energy Value Units
SCF Done: -920.708632894 Eh
Zero-point correction 0.367207 Eh
Thermal correction to Energy 0.387268 Eh
Thermal correction to Enthalpy 0.388212 Eh
Thermal correction to Gibbs Free Energy 0.314871 Eh
Sum of electronic and zero-point Energies -920.341426 Eh
Sum of electronic and thermal Energies -920.321365 Eh
Sum of electronic and thermal Enthalpies -920.320421 Eh
Sum of electronic and thermal Free Energies -920.393762 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5894 3.7697 1.8465 4.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1717 -124.7370 -135.0850 6.9496 -0.7038 0.1909

Report data Creative Commons License
This HTML file Creative Commons License