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: -948.430487246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4148 -1.0290 1.6338 3.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4997 -81.8948 -74.2876 11.7287 6.5901 3.0551

JOB |

Energies

Energy Value Units
SCF Done: -948.430522135 Eh
Zero-point correction 0.200023 Eh
Thermal correction to Energy 0.214479 Eh
Thermal correction to Enthalpy 0.215423 Eh
Thermal correction to Gibbs Free Energy 0.157583 Eh
Sum of electronic and zero-point Energies -948.230499 Eh
Sum of electronic and thermal Energies -948.216043 Eh
Sum of electronic and thermal Enthalpies -948.215099 Eh
Sum of electronic and thermal Free Energies -948.272939 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5869 -0.0931 1.6907 3.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4304 -74.0154 -77.7539 15.3381 0.7412 -3.7728

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