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: -902.368788345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5910 -0.1502 -0.0936 0.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5785 -151.0126 -151.0810 -0.1729 0.1315 -0.3000

JOB |

Energies

Energy Value Units
SCF Done: -902.368788345 Eh
Zero-point correction 0.647283 Eh
Thermal correction to Energy 0.671867 Eh
Thermal correction to Enthalpy 0.672811 Eh
Thermal correction to Gibbs Free Energy 0.598360 Eh
Sum of electronic and zero-point Energies -901.721506 Eh
Sum of electronic and thermal Energies -901.696922 Eh
Sum of electronic and thermal Enthalpies -901.695977 Eh
Sum of electronic and thermal Free Energies -901.770428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5910 -0.1501 -0.0936 0.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5784 -151.0125 -151.0809 -0.1729 0.1315 -0.3000

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