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: -644.524498525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1792 -1.0264 -1.4464 6.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7364 -80.4207 -87.2563 5.6312 -3.5215 -6.0483

JOB |

Energies

Energy Value Units
SCF Done: -644.524512055 Eh
Zero-point correction 0.215300 Eh
Thermal correction to Energy 0.228513 Eh
Thermal correction to Enthalpy 0.229457 Eh
Thermal correction to Gibbs Free Energy 0.174476 Eh
Sum of electronic and zero-point Energies -644.309213 Eh
Sum of electronic and thermal Energies -644.295999 Eh
Sum of electronic and thermal Enthalpies -644.295055 Eh
Sum of electronic and thermal Free Energies -644.350036 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2623 -0.5884 -1.3271 6.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2806 -78.1938 -89.4933 7.1152 -0.7493 -4.2215

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