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: -440.838521666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8449 0.3736 1.7541 1.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6049 -54.3472 -62.6460 -2.5356 -2.6123 -1.8096

JOB |

Energies

Energy Value Units
SCF Done: -440.838519926 Eh
Zero-point correction 0.174162 Eh
Thermal correction to Energy 0.184405 Eh
Thermal correction to Enthalpy 0.185349 Eh
Thermal correction to Gibbs Free Energy 0.138206 Eh
Sum of electronic and zero-point Energies -440.664358 Eh
Sum of electronic and thermal Energies -440.654115 Eh
Sum of electronic and thermal Enthalpies -440.653171 Eh
Sum of electronic and thermal Free Energies -440.700314 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8960 0.1716 1.7604 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8050 -53.8634 -62.7955 -2.8280 -3.2578 -0.7923

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