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: -1399.53032621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8876 5.6108 -0.1290 8.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9780 -191.5912 -160.5845 7.2939 4.9280 -2.2924

JOB |

Energies

Energy Value Units
SCF Done: -1399.53030341 Eh
Zero-point correction 0.364643 Eh
Thermal correction to Energy 0.389917 Eh
Thermal correction to Enthalpy 0.390861 Eh
Thermal correction to Gibbs Free Energy 0.307330 Eh
Sum of electronic and zero-point Energies -1399.165661 Eh
Sum of electronic and thermal Energies -1399.140387 Eh
Sum of electronic and thermal Enthalpies -1399.139442 Eh
Sum of electronic and thermal Free Energies -1399.222973 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0807 5.4009 0.1236 8.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0150 -190.6144 -160.8586 8.6283 5.1395 -3.1629

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