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: -776.083682302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1897 -0.9730 -1.0223 1.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9451 -102.7059 -110.1839 0.6296 6.9982 1.4393

JOB |

Energies

Energy Value Units
SCF Done: -776.083681931 Eh
Zero-point correction 0.419917 Eh
Thermal correction to Energy 0.443259 Eh
Thermal correction to Enthalpy 0.444203 Eh
Thermal correction to Gibbs Free Energy 0.362847 Eh
Sum of electronic and zero-point Energies -775.663765 Eh
Sum of electronic and thermal Energies -775.640423 Eh
Sum of electronic and thermal Enthalpies -775.639478 Eh
Sum of electronic and thermal Free Energies -775.720834 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1880 -0.9455 1.0481 1.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9400 -102.7790 -110.1213 -0.4543 7.0239 -1.6290

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