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: -982.456155317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4055 2.0807 2.5268 3.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9181 -134.3822 -134.8796 5.1178 -3.3513 6.1897

JOB |

Energies

Energy Value Units
SCF Done: -982.455996718 Eh
Zero-point correction 0.438688 Eh
Thermal correction to Energy 0.462910 Eh
Thermal correction to Enthalpy 0.463854 Eh
Thermal correction to Gibbs Free Energy 0.384524 Eh
Sum of electronic and zero-point Energies -982.017308 Eh
Sum of electronic and thermal Energies -981.993087 Eh
Sum of electronic and thermal Enthalpies -981.992143 Eh
Sum of electronic and thermal Free Energies -982.071472 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2856 2.1742 -2.5116 3.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8941 -134.0308 -136.1856 -4.7190 -2.8158 -6.4073

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