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: -3656.64953426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9242 10.9146 4.5305 13.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.7636 -260.6637 -284.5380 27.2007 15.9718 8.9222

JOB |

Energies

Energy Value Units
SCF Done: -3656.64955894 Eh
Zero-point correction 0.332857 Eh
Thermal correction to Energy 0.373125 Eh
Thermal correction to Enthalpy 0.374069 Eh
Thermal correction to Gibbs Free Energy 0.250441 Eh
Sum of electronic and zero-point Energies -3656.316702 Eh
Sum of electronic and thermal Energies -3656.276434 Eh
Sum of electronic and thermal Enthalpies -3656.275490 Eh
Sum of electronic and thermal Free Energies -3656.399118 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2275 9.7013 6.4694 13.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.2497 -263.1780 -279.2735 25.1713 21.2595 14.0247

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