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: -4950.08582388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4069 0.7158 0.2223 4.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1678 -208.3374 -229.8676 -0.4672 -1.8406 -1.1706

JOB |

Energies

Energy Value Units
SCF Done: -4950.08585709 Eh
Zero-point correction 0.281552 Eh
Thermal correction to Energy 0.313346 Eh
Thermal correction to Enthalpy 0.314290 Eh
Thermal correction to Gibbs Free Energy 0.214781 Eh
Sum of electronic and zero-point Energies -4949.804305 Eh
Sum of electronic and thermal Energies -4949.772511 Eh
Sum of electronic and thermal Enthalpies -4949.771567 Eh
Sum of electronic and thermal Free Energies -4949.871076 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3579 0.7653 0.6312 4.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0376 -208.3467 -230.1720 -0.0818 -1.4254 1.6261

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