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: -1876.50919083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3549 -0.6792 1.2256 1.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2104 -138.9773 -134.5033 -0.9545 -0.0150 -0.6300

JOB |

Energies

Energy Value Units
SCF Done: -1876.50916521 Eh
Zero-point correction 0.099901 Eh
Thermal correction to Energy 0.122182 Eh
Thermal correction to Enthalpy 0.123126 Eh
Thermal correction to Gibbs Free Energy 0.048738 Eh
Sum of electronic and zero-point Energies -1876.409264 Eh
Sum of electronic and thermal Energies -1876.386983 Eh
Sum of electronic and thermal Enthalpies -1876.386039 Eh
Sum of electronic and thermal Free Energies -1876.460428 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3005 0.6043 -1.2784 1.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2275 -139.0058 -134.4613 0.9737 -0.2811 -0.3305

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