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: -1022.41604308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6121 -0.2101 -0.0286 7.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5197 -143.8157 -154.2613 -10.5809 -8.2971 2.2571

JOB |

Energies

Energy Value Units
SCF Done: -1022.41603925 Eh
Zero-point correction 0.459056 Eh
Thermal correction to Energy 0.485408 Eh
Thermal correction to Enthalpy 0.486352 Eh
Thermal correction to Gibbs Free Energy 0.397652 Eh
Sum of electronic and zero-point Energies -1021.956983 Eh
Sum of electronic and thermal Energies -1021.930632 Eh
Sum of electronic and thermal Enthalpies -1021.929687 Eh
Sum of electronic and thermal Free Energies -1022.018387 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6127 -0.1181 0.1149 7.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3003 -144.2693 -154.0144 14.1363 -0.8870 2.2920

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