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: -632.322387895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7247 -1.2626 -0.1583 1.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8612 -79.9102 -93.4740 2.1685 -2.1176 -3.6912

JOB |

Energies

Energy Value Units
SCF Done: -632.322408223 Eh
Zero-point correction 0.224955 Eh
Thermal correction to Energy 0.237641 Eh
Thermal correction to Enthalpy 0.238585 Eh
Thermal correction to Gibbs Free Energy 0.185258 Eh
Sum of electronic and zero-point Energies -632.097453 Eh
Sum of electronic and thermal Energies -632.084767 Eh
Sum of electronic and thermal Enthalpies -632.083823 Eh
Sum of electronic and thermal Free Energies -632.137150 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7316 -1.2462 0.2357 1.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8224 -79.3368 -93.9473 -2.3228 -1.7093 2.7395

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