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: -739.057252761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5172 1.3906 0.8790 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2431 -110.1399 -108.3608 -14.5418 -7.8683 -2.5953

JOB |

Energies

Energy Value Units
SCF Done: -739.057119602 Eh
Zero-point correction 0.421080 Eh
Thermal correction to Energy 0.442397 Eh
Thermal correction to Enthalpy 0.443341 Eh
Thermal correction to Gibbs Free Energy 0.365878 Eh
Sum of electronic and zero-point Energies -738.636039 Eh
Sum of electronic and thermal Energies -738.614722 Eh
Sum of electronic and thermal Enthalpies -738.613778 Eh
Sum of electronic and thermal Free Energies -738.691241 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5135 1.4909 -0.7014 2.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4949 -110.8208 -107.7706 15.5898 -6.0799 2.3458

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