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: -585.361537769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4033 -0.0570 1.0868 1.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9374 -90.7165 -88.7850 -3.8912 -8.1441 -0.6484

JOB |

Energies

Energy Value Units
SCF Done: -585.361470359 Eh
Zero-point correction 0.360760 Eh
Thermal correction to Energy 0.379123 Eh
Thermal correction to Enthalpy 0.380067 Eh
Thermal correction to Gibbs Free Energy 0.310996 Eh
Sum of electronic and zero-point Energies -585.000710 Eh
Sum of electronic and thermal Energies -584.982348 Eh
Sum of electronic and thermal Enthalpies -584.981403 Eh
Sum of electronic and thermal Free Energies -585.050474 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 -0.1071 1.0815 1.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6532 -90.6510 -88.8774 -3.4742 -8.3881 -0.7579

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