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: -549.708777369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2505 -0.6766 0.6779 1.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3959 -63.6531 -58.3875 6.6028 5.1090 -3.1079

JOB |

Energies

Energy Value Units
SCF Done: -549.708782263 Eh
Zero-point correction 0.124556 Eh
Thermal correction to Energy 0.134329 Eh
Thermal correction to Enthalpy 0.135273 Eh
Thermal correction to Gibbs Free Energy 0.087799 Eh
Sum of electronic and zero-point Energies -549.584227 Eh
Sum of electronic and thermal Energies -549.574454 Eh
Sum of electronic and thermal Enthalpies -549.573509 Eh
Sum of electronic and thermal Free Energies -549.620984 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2164 0.0953 -0.9963 1.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6501 -64.4589 -57.4284 -8.4593 -0.1877 2.1565

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