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: -548.543909324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 0.4765 1.4931 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4779 -67.9369 -52.2927 -7.3054 -4.6606 -1.7086

JOB |

Energies

Energy Value Units
SCF Done: -548.543916520 Eh
Zero-point correction 0.102031 Eh
Thermal correction to Energy 0.111026 Eh
Thermal correction to Enthalpy 0.111970 Eh
Thermal correction to Gibbs Free Energy 0.066918 Eh
Sum of electronic and zero-point Energies -548.441886 Eh
Sum of electronic and thermal Energies -548.432890 Eh
Sum of electronic and thermal Enthalpies -548.431946 Eh
Sum of electronic and thermal Free Energies -548.476999 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8923 0.7981 -1.2120 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5304 -67.2526 -52.9443 7.8904 -4.8382 0.0709

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