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: -2361.95470804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1960 1.5414 1.3889 14.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6602 -194.5162 -204.4138 -7.6181 19.3139 5.4185

JOB |

Energies

Energy Value Units
SCF Done: -2361.95463337 Eh
Zero-point correction 0.288740 Eh
Thermal correction to Energy 0.320451 Eh
Thermal correction to Enthalpy 0.321395 Eh
Thermal correction to Gibbs Free Energy 0.221816 Eh
Sum of electronic and zero-point Energies -2361.665893 Eh
Sum of electronic and thermal Energies -2361.634182 Eh
Sum of electronic and thermal Enthalpies -2361.633238 Eh
Sum of electronic and thermal Free Energies -2361.732817 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1126 -0.0402 -2.5841 14.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2693 -193.8235 -198.7936 14.3030 25.1178 -3.6974

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