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: -1189.06912325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -0.5659 -0.3913 0.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1703 -78.5445 -94.8494 0.0139 0.0002 8.3098

JOB |

Energies

Energy Value Units
SCF Done: -1189.06913376 Eh
Zero-point correction 0.175170 Eh
Thermal correction to Energy 0.192268 Eh
Thermal correction to Enthalpy 0.193212 Eh
Thermal correction to Gibbs Free Energy 0.128043 Eh
Sum of electronic and zero-point Energies -1188.893964 Eh
Sum of electronic and thermal Energies -1188.876866 Eh
Sum of electronic and thermal Enthalpies -1188.875922 Eh
Sum of electronic and thermal Free Energies -1188.941091 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.5862 -0.3595 0.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1700 -77.7037 -95.7038 0.0033 -0.0067 -7.3693

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