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: -1908.89844455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2240 2.8007 -5.4270 7.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2714 -143.1875 -167.3532 16.1191 10.3337 -7.9533

JOB |

Energies

Energy Value Units
SCF Done: -1908.89845615 Eh
Zero-point correction 0.255562 Eh
Thermal correction to Energy 0.276569 Eh
Thermal correction to Enthalpy 0.277513 Eh
Thermal correction to Gibbs Free Energy 0.202583 Eh
Sum of electronic and zero-point Energies -1908.642895 Eh
Sum of electronic and thermal Energies -1908.621887 Eh
Sum of electronic and thermal Enthalpies -1908.620943 Eh
Sum of electronic and thermal Free Energies -1908.695873 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5153 4.4924 2.1325 7.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8020 -164.1404 -149.0173 -9.1155 22.2342 6.4376

Report data Creative Commons License
This HTML file Creative Commons License