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: -1483.99865168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2011 -0.9096 5.4452 5.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3082 -163.8340 -150.1190 -23.8891 -1.0818 -2.9937

JOB |

Energies

Energy Value Units
SCF Done: -1483.99865615 Eh
Zero-point correction 0.321677 Eh
Thermal correction to Energy 0.349967 Eh
Thermal correction to Enthalpy 0.350911 Eh
Thermal correction to Gibbs Free Energy 0.259121 Eh
Sum of electronic and zero-point Energies -1483.676979 Eh
Sum of electronic and thermal Energies -1483.648689 Eh
Sum of electronic and thermal Enthalpies -1483.647745 Eh
Sum of electronic and thermal Free Energies -1483.739535 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3011 -5.3853 1.1067 5.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4570 -150.0456 -163.3910 -1.9357 -23.7859 -4.1192

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