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: -398.549735641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9846 1.9296 3.0084 4.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2071 -67.0460 -63.8146 1.2725 4.5457 -0.1681

JOB |

Energies

Energy Value Units
SCF Done: -398.549786068 Eh
Zero-point correction 0.164499 Eh
Thermal correction to Energy 0.174045 Eh
Thermal correction to Enthalpy 0.174989 Eh
Thermal correction to Gibbs Free Energy 0.128568 Eh
Sum of electronic and zero-point Energies -398.385287 Eh
Sum of electronic and thermal Energies -398.375741 Eh
Sum of electronic and thermal Enthalpies -398.374797 Eh
Sum of electronic and thermal Free Energies -398.421218 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9235 2.2462 1.1152 4.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8415 -62.3747 -63.8575 2.6504 1.6968 3.2839

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