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: -763.927247090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2544 1.3935 -0.4958 2.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7766 -66.2688 -64.5346 -0.0179 -0.7734 1.0364

JOB |

Energies

Energy Value Units
SCF Done: -763.927230002 Eh
Zero-point correction 0.184858 Eh
Thermal correction to Energy 0.196929 Eh
Thermal correction to Enthalpy 0.197873 Eh
Thermal correction to Gibbs Free Energy 0.145865 Eh
Sum of electronic and zero-point Energies -763.742372 Eh
Sum of electronic and thermal Energies -763.730301 Eh
Sum of electronic and thermal Enthalpies -763.729357 Eh
Sum of electronic and thermal Free Energies -763.781365 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0692 1.6158 0.6155 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0447 -66.3796 -64.7677 1.3917 -0.2667 -1.3243

Report data Creative Commons License
This HTML file Creative Commons License