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: -1007.61262769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2878 2.5297 -1.3400 3.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2525 -82.6553 -86.1016 -11.6540 -10.0163 -0.1181

JOB |

Energies

Energy Value Units
SCF Done: -1007.61262180 Eh
Zero-point correction 0.144714 Eh
Thermal correction to Energy 0.158292 Eh
Thermal correction to Enthalpy 0.159236 Eh
Thermal correction to Gibbs Free Energy 0.103588 Eh
Sum of electronic and zero-point Energies -1007.467908 Eh
Sum of electronic and thermal Energies -1007.454330 Eh
Sum of electronic and thermal Enthalpies -1007.453386 Eh
Sum of electronic and thermal Free Energies -1007.509033 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2570 2.5050 1.4350 3.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8774 -82.8954 -86.4393 12.3876 -9.4697 0.1418

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