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: -1702.88340539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5847 1.4797 -0.5333 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5239 -187.7585 -178.7962 -2.9771 -0.7343 16.5307

JOB |

Energies

Energy Value Units
SCF Done: -1702.88339079 Eh
Zero-point correction 0.468937 Eh
Thermal correction to Energy 0.502006 Eh
Thermal correction to Enthalpy 0.502950 Eh
Thermal correction to Gibbs Free Energy 0.396537 Eh
Sum of electronic and zero-point Energies -1702.414454 Eh
Sum of electronic and thermal Energies -1702.381385 Eh
Sum of electronic and thermal Enthalpies -1702.380441 Eh
Sum of electronic and thermal Free Energies -1702.486854 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6250 1.4158 0.5102 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3716 -187.6801 -178.5348 3.0976 -1.0627 -16.3269

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