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: -575.054920613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1937 -3.0774 0.6227 3.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4349 -72.1801 -72.7342 -5.3872 3.2250 0.9040

JOB |

Energies

Energy Value Units
SCF Done: -575.054919701 Eh
Zero-point correction 0.193360 Eh
Thermal correction to Energy 0.205390 Eh
Thermal correction to Enthalpy 0.206334 Eh
Thermal correction to Gibbs Free Energy 0.153562 Eh
Sum of electronic and zero-point Energies -574.861560 Eh
Sum of electronic and thermal Energies -574.849530 Eh
Sum of electronic and thermal Enthalpies -574.848586 Eh
Sum of electronic and thermal Free Energies -574.901358 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 3.0869 -0.5714 3.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4601 -72.3138 -72.7067 5.4692 -3.1258 0.9142

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