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: -1442.82037215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3343 0.0425 -0.8117 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9540 -98.7138 -128.9215 -1.0239 22.2770 0.6592

JOB |

Energies

Energy Value Units
SCF Done: -1442.82032151 Eh
Zero-point correction 0.287875 Eh
Thermal correction to Energy 0.309899 Eh
Thermal correction to Enthalpy 0.310843 Eh
Thermal correction to Gibbs Free Energy 0.230444 Eh
Sum of electronic and zero-point Energies -1442.532446 Eh
Sum of electronic and thermal Energies -1442.510423 Eh
Sum of electronic and thermal Enthalpies -1442.509479 Eh
Sum of electronic and thermal Free Energies -1442.589878 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3791 0.0608 -0.7332 1.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3722 -98.7454 -126.0782 -1.2572 22.3228 0.6709

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