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: -427.148157022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5222 1.5826 0.9198 1.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1398 -64.3872 -59.8041 11.8180 4.8787 0.3180

JOB |

Energies

Energy Value Units
SCF Done: -427.148154108 Eh
Zero-point correction 0.226766 Eh
Thermal correction to Energy 0.239655 Eh
Thermal correction to Enthalpy 0.240599 Eh
Thermal correction to Gibbs Free Energy 0.186116 Eh
Sum of electronic and zero-point Energies -426.921388 Eh
Sum of electronic and thermal Energies -426.908499 Eh
Sum of electronic and thermal Enthalpies -426.907555 Eh
Sum of electronic and thermal Free Energies -426.962038 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5254 1.6189 0.8522 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2471 -64.3641 -59.9160 12.1412 4.3557 0.4074

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