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: -837.622233716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1204 -2.4309 -0.0003 3.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8522 -111.4611 -115.2410 12.8315 0.0045 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -837.622226020 Eh
Zero-point correction 0.234685 Eh
Thermal correction to Energy 0.250316 Eh
Thermal correction to Enthalpy 0.251261 Eh
Thermal correction to Gibbs Free Energy 0.190092 Eh
Sum of electronic and zero-point Energies -837.387541 Eh
Sum of electronic and thermal Energies -837.371910 Eh
Sum of electronic and thermal Enthalpies -837.370965 Eh
Sum of electronic and thermal Free Energies -837.432134 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1032 -2.4459 -0.0003 3.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1823 -111.8374 -115.2409 12.8814 0.0043 -0.0019

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