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: -572.493555743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6413 -3.1855 2.5134 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2914 -79.2678 -79.2480 -4.1626 -1.2548 6.8692

JOB |

Energies

Energy Value Units
SCF Done: -572.493555743 Eh
Zero-point correction 0.239817 Eh
Thermal correction to Energy 0.255389 Eh
Thermal correction to Enthalpy 0.256334 Eh
Thermal correction to Gibbs Free Energy 0.198484 Eh
Sum of electronic and zero-point Energies -572.253739 Eh
Sum of electronic and thermal Energies -572.238166 Eh
Sum of electronic and thermal Enthalpies -572.237222 Eh
Sum of electronic and thermal Free Energies -572.295072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6413 -3.1855 2.5134 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2914 -79.2678 -79.2480 -4.1626 -1.2548 6.8692

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