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: -865.409609384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 -0.3545 -2.7204 2.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7642 -112.8125 -120.9589 -0.4160 -1.3865 1.2469

JOB |

Energies

Energy Value Units
SCF Done: -865.409577478 Eh
Zero-point correction 0.350546 Eh
Thermal correction to Energy 0.369568 Eh
Thermal correction to Enthalpy 0.370512 Eh
Thermal correction to Gibbs Free Energy 0.298837 Eh
Sum of electronic and zero-point Energies -865.059032 Eh
Sum of electronic and thermal Energies -865.040010 Eh
Sum of electronic and thermal Enthalpies -865.039066 Eh
Sum of electronic and thermal Free Energies -865.110740 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1652 0.2772 2.7310 2.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6051 -113.0496 -120.9181 1.0601 1.9756 1.2704

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