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: -908.511857796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3480 5.1742 -2.5137 8.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8175 -104.4970 -97.9921 6.9135 0.2943 -4.2137

JOB |

Energies

Energy Value Units
SCF Done: -908.511868654 Eh
Zero-point correction 0.191791 Eh
Thermal correction to Energy 0.208251 Eh
Thermal correction to Enthalpy 0.209195 Eh
Thermal correction to Gibbs Free Energy 0.145105 Eh
Sum of electronic and zero-point Energies -908.320077 Eh
Sum of electronic and thermal Energies -908.303618 Eh
Sum of electronic and thermal Enthalpies -908.302674 Eh
Sum of electronic and thermal Free Energies -908.366764 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6107 -5.0925 -1.9383 8.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0775 -104.0498 -98.3670 6.8895 -0.5356 3.8659

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