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: -497.809170169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9210 5.7079 0.1025 6.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2006 -64.7783 -55.9842 0.9333 2.1508 0.3316

JOB |

Energies

Energy Value Units
SCF Done: -497.809170874 Eh
Zero-point correction 0.159273 Eh
Thermal correction to Energy 0.169416 Eh
Thermal correction to Enthalpy 0.170360 Eh
Thermal correction to Gibbs Free Energy 0.123596 Eh
Sum of electronic and zero-point Energies -497.649898 Eh
Sum of electronic and thermal Energies -497.639755 Eh
Sum of electronic and thermal Enthalpies -497.638811 Eh
Sum of electronic and thermal Free Energies -497.685575 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9487 -5.6942 -0.0664 6.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7666 -65.2915 -55.7678 -1.3366 -1.3461 0.3156

Report data Creative Commons License
This HTML file Creative Commons License