ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1299.54901439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8227 0.4204 -0.3242 5.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2113 -68.2335 -89.4957 -6.4119 -2.8682 1.7418

JOB |

Energies

Energy Value Units
SCF Done: -1299.54899010 Eh
Zero-point correction 0.186521 Eh
Thermal correction to Energy 0.199142 Eh
Thermal correction to Enthalpy 0.200086 Eh
Thermal correction to Gibbs Free Energy 0.147321 Eh
Sum of electronic and zero-point Energies -1299.362469 Eh
Sum of electronic and thermal Energies -1299.349848 Eh
Sum of electronic and thermal Enthalpies -1299.348904 Eh
Sum of electronic and thermal Free Energies -1299.401669 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3325 0.7916 -0.3648 6.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0231 -65.0447 -89.4867 -8.7899 2.4930 -2.3581

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