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: -936.963062408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3277 4.5426 1.0908 4.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3287 -117.9929 -123.8565 -18.7023 0.0124 -0.8964

JOB |

Energies

Energy Value Units
SCF Done: -936.963045579 Eh
Zero-point correction 0.371233 Eh
Thermal correction to Energy 0.391142 Eh
Thermal correction to Enthalpy 0.392086 Eh
Thermal correction to Gibbs Free Energy 0.319905 Eh
Sum of electronic and zero-point Energies -936.591812 Eh
Sum of electronic and thermal Energies -936.571904 Eh
Sum of electronic and thermal Enthalpies -936.570960 Eh
Sum of electronic and thermal Free Energies -936.643141 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4479 -4.4670 1.2405 4.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1025 -118.9694 -123.9939 -18.7847 0.4537 1.0843

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