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: -1396.35411482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7893 1.9120 -3.2729 3.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4475 -139.7898 -140.0863 -1.4535 2.3978 6.0825

JOB |

Energies

Energy Value Units
SCF Done: -1396.35412955 Eh
Zero-point correction 0.363699 Eh
Thermal correction to Energy 0.384642 Eh
Thermal correction to Enthalpy 0.385586 Eh
Thermal correction to Gibbs Free Energy 0.312349 Eh
Sum of electronic and zero-point Energies -1395.990431 Eh
Sum of electronic and thermal Energies -1395.969487 Eh
Sum of electronic and thermal Enthalpies -1395.968543 Eh
Sum of electronic and thermal Free Energies -1396.041780 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8266 -0.7858 3.6995 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8478 -136.6215 -143.8040 -0.9908 -1.6941 5.7806

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