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: -541.593006722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2800 -0.7004 -0.8415 1.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7205 -74.8300 -75.5918 -1.7208 -0.2931 -2.8758

JOB |

Energies

Energy Value Units
SCF Done: -541.592990135 Eh
Zero-point correction 0.259501 Eh
Thermal correction to Energy 0.274661 Eh
Thermal correction to Enthalpy 0.275605 Eh
Thermal correction to Gibbs Free Energy 0.214368 Eh
Sum of electronic and zero-point Energies -541.333489 Eh
Sum of electronic and thermal Energies -541.318329 Eh
Sum of electronic and thermal Enthalpies -541.317385 Eh
Sum of electronic and thermal Free Energies -541.378623 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2523 0.7133 -0.8394 1.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7183 -74.9132 -75.3548 -1.6343 -0.0220 2.8906

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