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: -540.142143960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8115 -1.1766 0.1155 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7988 -80.2334 -72.9329 -3.2802 0.1158 -2.7283

JOB |

Energies

Energy Value Units
SCF Done: -540.142185818 Eh
Zero-point correction 0.225918 Eh
Thermal correction to Energy 0.237620 Eh
Thermal correction to Enthalpy 0.238564 Eh
Thermal correction to Gibbs Free Energy 0.187161 Eh
Sum of electronic and zero-point Energies -539.916268 Eh
Sum of electronic and thermal Energies -539.904566 Eh
Sum of electronic and thermal Enthalpies -539.903622 Eh
Sum of electronic and thermal Free Energies -539.955025 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7966 1.1720 -0.2754 2.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1842 -80.8341 -72.3993 3.2591 -0.4857 -1.7447

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