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: -766.776847982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9285 -4.2698 0.0608 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1580 -86.0352 -100.6875 -5.9801 -0.9843 4.2169

JOB |

Energies

Energy Value Units
SCF Done: -766.776837034 Eh
Zero-point correction 0.259484 Eh
Thermal correction to Energy 0.275670 Eh
Thermal correction to Enthalpy 0.276615 Eh
Thermal correction to Gibbs Free Energy 0.213389 Eh
Sum of electronic and zero-point Energies -766.517353 Eh
Sum of electronic and thermal Energies -766.501167 Eh
Sum of electronic and thermal Enthalpies -766.500223 Eh
Sum of electronic and thermal Free Energies -766.563448 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1072 4.1812 -0.1782 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5434 -86.1437 -100.7897 6.0095 1.0405 4.3354

Report data Creative Commons License
This HTML file Creative Commons License