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: -519.503459867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4898 -0.6320 -0.0804 0.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0868 -66.8324 -66.2186 -2.7740 6.5624 9.4767

JOB |

Energies

Energy Value Units
SCF Done: -519.503466258 Eh
Zero-point correction 0.241945 Eh
Thermal correction to Energy 0.256415 Eh
Thermal correction to Enthalpy 0.257359 Eh
Thermal correction to Gibbs Free Energy 0.199182 Eh
Sum of electronic and zero-point Energies -519.261521 Eh
Sum of electronic and thermal Energies -519.247052 Eh
Sum of electronic and thermal Enthalpies -519.246107 Eh
Sum of electronic and thermal Free Energies -519.304284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3873 -0.6999 -0.0722 0.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3194 -66.3917 -65.3073 -1.4230 7.3603 8.2678

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