ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -294.370111160 Eh
Zero-point correction 0.103445 Eh
Thermal correction to Energy 0.114268 Eh
Thermal correction to Enthalpy 0.115212 Eh
Thermal correction to Gibbs Free Energy 0.066809 Eh
Sum of electronic and zero-point Energies -294.266666 Eh
Sum of electronic and thermal Energies -294.255843 Eh
Sum of electronic and thermal Enthalpies -294.254899 Eh
Sum of electronic and thermal Free Energies -294.303303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6639 -0.0048 0.2921 5.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9073 -60.7580 -56.8965 -0.0014 0.1064 -0.0252

Report data Creative Commons License
This HTML file Creative Commons License