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: -570.762615288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8794 1.1998 -2.6934 3.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9601 -64.7808 -58.7756 0.6836 0.3663 -0.1511

JOB |

Energies

Energy Value Units
SCF Done: -570.762597098 Eh
Zero-point correction 0.134785 Eh
Thermal correction to Energy 0.144724 Eh
Thermal correction to Enthalpy 0.145668 Eh
Thermal correction to Gibbs Free Energy 0.099491 Eh
Sum of electronic and zero-point Energies -570.627812 Eh
Sum of electronic and thermal Energies -570.617873 Eh
Sum of electronic and thermal Enthalpies -570.616929 Eh
Sum of electronic and thermal Free Energies -570.663106 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8717 -1.2305 2.6820 3.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7759 -65.1490 -58.6870 -0.5789 -0.5466 -0.1877

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