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: -996.118198319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1002 -2.1555 -2.3655 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1467 -109.1899 -139.6921 -10.2218 -4.2585 -4.3951

JOB |

Energies

Energy Value Units
SCF Done: -996.118192543 Eh
Zero-point correction 0.303695 Eh
Thermal correction to Energy 0.322886 Eh
Thermal correction to Enthalpy 0.323830 Eh
Thermal correction to Gibbs Free Energy 0.257584 Eh
Sum of electronic and zero-point Energies -995.814498 Eh
Sum of electronic and thermal Energies -995.795307 Eh
Sum of electronic and thermal Enthalpies -995.794363 Eh
Sum of electronic and thermal Free Energies -995.860608 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 2.1350 2.3688 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2515 -108.5702 -139.5822 9.6941 4.1341 -4.0236

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