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: -542.760128218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0698 3.6559 2.8159 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1090 -80.5649 -74.6027 -6.3648 -3.3030 -6.5778

JOB |

Energies

Energy Value Units
SCF Done: -542.760070962 Eh
Zero-point correction 0.280394 Eh
Thermal correction to Energy 0.296355 Eh
Thermal correction to Enthalpy 0.297299 Eh
Thermal correction to Gibbs Free Energy 0.235804 Eh
Sum of electronic and zero-point Energies -542.479677 Eh
Sum of electronic and thermal Energies -542.463716 Eh
Sum of electronic and thermal Enthalpies -542.462772 Eh
Sum of electronic and thermal Free Energies -542.524267 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0402 -3.4726 -3.0491 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0722 -80.0653 -75.6316 6.3582 3.7609 -7.1261

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