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: -1562.08641435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5008 -1.4231 0.2444 8.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6646 -141.4928 -138.6717 -7.8445 3.7257 1.6879

JOB |

Energies

Energy Value Units
SCF Done: -1562.08637328 Eh
Zero-point correction 0.300463 Eh
Thermal correction to Energy 0.321456 Eh
Thermal correction to Enthalpy 0.322400 Eh
Thermal correction to Gibbs Free Energy 0.248122 Eh
Sum of electronic and zero-point Energies -1561.785910 Eh
Sum of electronic and thermal Energies -1561.764917 Eh
Sum of electronic and thermal Enthalpies -1561.763973 Eh
Sum of electronic and thermal Free Energies -1561.838252 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5556 -0.8112 0.6989 8.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8079 -140.2624 -137.9098 8.5091 0.9893 0.3036

Report data Creative Commons License
This HTML file Creative Commons License