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: -780.180340360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5518 2.7980 0.0000 8.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3275 -97.5015 -99.9632 -7.5527 0.0069 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -780.180340889 Eh
Zero-point correction 0.188592 Eh
Thermal correction to Energy 0.201946 Eh
Thermal correction to Enthalpy 0.202890 Eh
Thermal correction to Gibbs Free Energy 0.148656 Eh
Sum of electronic and zero-point Energies -779.991749 Eh
Sum of electronic and thermal Energies -779.978395 Eh
Sum of electronic and thermal Enthalpies -779.977450 Eh
Sum of electronic and thermal Free Energies -780.031685 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5667 2.7524 0.0000 8.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1609 -97.3671 -99.9632 -7.7728 0.0059 0.0019

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