ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2965.84133836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8859 1.0903 -0.7378 3.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4265 -266.4956 -280.3598 12.1784 15.0968 -8.7809

JOB |

Energies

Energy Value Units
SCF Done: -2965.84133836 Eh
Zero-point correction 0.661407 Eh
Thermal correction to Energy 0.709449 Eh
Thermal correction to Enthalpy 0.710393 Eh
Thermal correction to Gibbs Free Energy 0.583271 Eh
Sum of electronic and zero-point Energies -2965.179931 Eh
Sum of electronic and thermal Energies -2965.131889 Eh
Sum of electronic and thermal Enthalpies -2965.130945 Eh
Sum of electronic and thermal Free Energies -2965.258068 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8859 1.0903 -0.7378 3.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4265 -266.4955 -280.3598 12.1784 15.0968 -8.7809

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