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: -1054.86641982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3192 -0.7801 -3.0372 3.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3671 -127.2765 -139.6502 -4.5033 3.5875 -1.2437

JOB |

Energies

Energy Value Units
SCF Done: -1054.86641976 Eh
Zero-point correction 0.383748 Eh
Thermal correction to Energy 0.406078 Eh
Thermal correction to Enthalpy 0.407022 Eh
Thermal correction to Gibbs Free Energy 0.328846 Eh
Sum of electronic and zero-point Energies -1054.482672 Eh
Sum of electronic and thermal Energies -1054.460342 Eh
Sum of electronic and thermal Enthalpies -1054.459398 Eh
Sum of electronic and thermal Free Energies -1054.537574 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5256 -0.6814 -2.8939 3.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4811 -130.1375 -139.1585 -7.1376 5.0211 -1.7665

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