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: -945.309275465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5402 0.2977 1.2444 1.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6537 -132.0052 -128.2645 4.5688 1.3822 -0.5675

JOB |

Energies

Energy Value Units
SCF Done: -945.309187176 Eh
Zero-point correction 0.438528 Eh
Thermal correction to Energy 0.462329 Eh
Thermal correction to Enthalpy 0.463274 Eh
Thermal correction to Gibbs Free Energy 0.383827 Eh
Sum of electronic and zero-point Energies -944.870659 Eh
Sum of electronic and thermal Energies -944.846858 Eh
Sum of electronic and thermal Enthalpies -944.845914 Eh
Sum of electronic and thermal Free Energies -944.925361 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 -0.1775 1.2884 1.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8168 -133.1965 -128.8302 2.1853 -1.6154 1.5510

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