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: -616.260823725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0605 2.7178 -1.2199 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3004 -85.9857 -88.5186 -6.7551 -0.3654 -0.1630

JOB |

Energies

Energy Value Units
SCF Done: -616.260820392 Eh
Zero-point correction 0.318023 Eh
Thermal correction to Energy 0.334189 Eh
Thermal correction to Enthalpy 0.335133 Eh
Thermal correction to Gibbs Free Energy 0.276367 Eh
Sum of electronic and zero-point Energies -615.942798 Eh
Sum of electronic and thermal Energies -615.926631 Eh
Sum of electronic and thermal Enthalpies -615.925687 Eh
Sum of electronic and thermal Free Energies -615.984453 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0157 -2.7555 -1.2468 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1440 -86.2043 -88.5599 -6.8381 0.1992 0.1830

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