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: -1144.78253521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1227 -0.3144 2.8870 3.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8942 -65.1633 -67.0045 1.2438 -1.4331 0.7415

JOB |

Energies

Energy Value Units
SCF Done: -1144.78254386 Eh
Zero-point correction 0.120350 Eh
Thermal correction to Energy 0.130815 Eh
Thermal correction to Enthalpy 0.131759 Eh
Thermal correction to Gibbs Free Energy 0.081860 Eh
Sum of electronic and zero-point Energies -1144.662194 Eh
Sum of electronic and thermal Energies -1144.651729 Eh
Sum of electronic and thermal Enthalpies -1144.650785 Eh
Sum of electronic and thermal Free Energies -1144.700684 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6581 2.6096 0.3637 3.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3471 -66.0658 -65.0594 0.3462 0.6074 0.2362

Report data Creative Commons License
This HTML file Creative Commons License