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: -1352.46663651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1045 -3.8270 0.2742 8.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3755 -162.9600 -175.5405 -0.1147 -1.5399 -1.6115

JOB |

Energies

Energy Value Units
SCF Done: -1352.46660920 Eh
Zero-point correction 0.475478 Eh
Thermal correction to Energy 0.505040 Eh
Thermal correction to Enthalpy 0.505985 Eh
Thermal correction to Gibbs Free Energy 0.410883 Eh
Sum of electronic and zero-point Energies -1351.991131 Eh
Sum of electronic and thermal Energies -1351.961569 Eh
Sum of electronic and thermal Enthalpies -1351.960625 Eh
Sum of electronic and thermal Free Energies -1352.055726 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4218 -3.1730 0.2050 8.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1556 -162.5866 -175.5991 -4.3744 -1.5381 -1.2065

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