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: -887.877849302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1419 -3.2764 0.1230 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0419 -64.1785 -81.3726 0.4763 0.5431 -0.6934

JOB |

Energies

Energy Value Units
SCF Done: -887.877830199 Eh
Zero-point correction 0.149127 Eh
Thermal correction to Energy 0.160472 Eh
Thermal correction to Enthalpy 0.161416 Eh
Thermal correction to Gibbs Free Energy 0.112440 Eh
Sum of electronic and zero-point Energies -887.728703 Eh
Sum of electronic and thermal Energies -887.717359 Eh
Sum of electronic and thermal Enthalpies -887.716414 Eh
Sum of electronic and thermal Free Energies -887.765390 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7112 -3.3979 0.0391 3.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5981 -63.9092 -81.4127 0.8774 0.0720 -0.0502

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