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: -640.453438666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1928 0.1505 -0.6256 0.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0559 -98.1112 -100.1648 -0.0039 0.5894 0.2697

JOB |

Energies

Energy Value Units
SCF Done: -640.453483008 Eh
Zero-point correction 0.374780 Eh
Thermal correction to Energy 0.387923 Eh
Thermal correction to Enthalpy 0.388867 Eh
Thermal correction to Gibbs Free Energy 0.335820 Eh
Sum of electronic and zero-point Energies -640.078703 Eh
Sum of electronic and thermal Energies -640.065560 Eh
Sum of electronic and thermal Enthalpies -640.064616 Eh
Sum of electronic and thermal Free Energies -640.117663 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2022 -0.0297 -0.6400 0.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0561 -98.0820 -100.2129 0.1059 -0.5204 0.1359

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