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: -688.276245632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9877 -1.5532 1.1987 2.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5954 -76.7953 -84.1122 -7.2351 -2.8057 -3.4967

JOB |

Energies

Energy Value Units
SCF Done: -688.276212877 Eh
Zero-point correction 0.201248 Eh
Thermal correction to Energy 0.215918 Eh
Thermal correction to Enthalpy 0.216862 Eh
Thermal correction to Gibbs Free Energy 0.156318 Eh
Sum of electronic and zero-point Energies -688.074965 Eh
Sum of electronic and thermal Energies -688.060295 Eh
Sum of electronic and thermal Enthalpies -688.059350 Eh
Sum of electronic and thermal Free Energies -688.119895 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9743 1.6041 -1.1530 2.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0113 -76.1545 -84.4728 6.9304 3.6358 -1.9918

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