ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1050.07975117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9228 2.3625 -0.7378 8.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.7865 -86.1637 -99.3297 12.5878 9.8372 2.3859

JOB |

Energies

Energy Value Units
SCF Done: -1050.07972893 Eh
Zero-point correction 0.282194 Eh
Thermal correction to Energy 0.298089 Eh
Thermal correction to Enthalpy 0.299033 Eh
Thermal correction to Gibbs Free Energy 0.234510 Eh
Sum of electronic and zero-point Energies -1049.797535 Eh
Sum of electronic and thermal Energies -1049.781640 Eh
Sum of electronic and thermal Enthalpies -1049.780696 Eh
Sum of electronic and thermal Free Energies -1049.845219 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6318 -2.2938 0.8847 7.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9602 -87.0805 -99.1680 -11.5361 -10.3634 2.2205

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