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: -1595.17598119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0303 0.9187 -2.0476 4.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6036 -79.1060 -97.2969 -0.0637 6.3798 0.2656

JOB |

Energies

Energy Value Units
SCF Done: -1595.17599389 Eh
Zero-point correction 0.174501 Eh
Thermal correction to Energy 0.189861 Eh
Thermal correction to Enthalpy 0.190806 Eh
Thermal correction to Gibbs Free Energy 0.129702 Eh
Sum of electronic and zero-point Energies -1595.001493 Eh
Sum of electronic and thermal Energies -1594.986133 Eh
Sum of electronic and thermal Enthalpies -1594.985188 Eh
Sum of electronic and thermal Free Energies -1595.046292 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9954 -1.7822 -1.4640 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2110 -83.7787 -92.6665 -4.2027 -6.0257 -7.9100

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