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: -465.206392025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 -1.2023 0.4121 1.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6350 -70.6032 -67.7941 4.2874 1.4479 -1.1190

JOB |

Energies

Energy Value Units
SCF Done: -465.206384394 Eh
Zero-point correction 0.234252 Eh
Thermal correction to Energy 0.246442 Eh
Thermal correction to Enthalpy 0.247386 Eh
Thermal correction to Gibbs Free Energy 0.195242 Eh
Sum of electronic and zero-point Energies -464.972132 Eh
Sum of electronic and thermal Energies -464.959942 Eh
Sum of electronic and thermal Enthalpies -464.958998 Eh
Sum of electronic and thermal Free Energies -465.011143 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1009 1.2008 0.4127 1.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5989 -70.7444 -67.7677 4.1537 -1.5495 1.0332

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