ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -725.818068736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0725 -5.9671 -1.9684 6.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5734 -93.6428 -97.8209 -10.2155 6.4019 -0.2195

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Energies

Energy Value Units
SCF Done: -725.818069228 Eh
Zero-point correction 0.258497 Eh
Thermal correction to Energy 0.275979 Eh
Thermal correction to Enthalpy 0.276924 Eh
Thermal correction to Gibbs Free Energy 0.213184 Eh
Sum of electronic and zero-point Energies -725.559572 Eh
Sum of electronic and thermal Energies -725.542090 Eh
Sum of electronic and thermal Enthalpies -725.541146 Eh
Sum of electronic and thermal Free Energies -725.604886 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 -6.0681 1.7964 6.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6677 -95.1854 -98.5754 8.7468 5.5623 -0.2474

JOB |

Energies

Energy Value Units
SCF Done: -725.818069228 Eh
Zero-point correction 0.258497 Eh
Thermal correction to Energy 0.275979 Eh
Thermal correction to Enthalpy 0.276924 Eh
Thermal correction to Gibbs Free Energy 0.213184 Eh
Sum of electronic and zero-point Energies -725.559572 Eh
Sum of electronic and thermal Energies -725.542090 Eh
Sum of electronic and thermal Enthalpies -725.541146 Eh
Sum of electronic and thermal Free Energies -725.604886 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 -6.0681 1.7964 6.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6677 -95.1854 -98.5754 8.7468 5.5623 -0.2474

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