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: -689.483686912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6671 5.8880 0.2214 6.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2573 -90.2557 -80.3603 5.6770 -1.7043 5.0689

JOB |

Energies

Energy Value Units
SCF Done: -689.483679637 Eh
Zero-point correction 0.221184 Eh
Thermal correction to Energy 0.236710 Eh
Thermal correction to Enthalpy 0.237654 Eh
Thermal correction to Gibbs Free Energy 0.179323 Eh
Sum of electronic and zero-point Energies -689.262496 Eh
Sum of electronic and thermal Energies -689.246970 Eh
Sum of electronic and thermal Enthalpies -689.246026 Eh
Sum of electronic and thermal Free Energies -689.304357 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8235 5.8145 0.2208 6.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7852 -91.0169 -80.6015 5.2095 -1.7300 5.2687

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