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: -1156.32212305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4214 5.6438 -0.8786 6.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8618 -103.2776 -105.9310 -11.1478 9.3759 7.1616

JOB |

Energies

Energy Value Units
SCF Done: -1156.32213019 Eh
Zero-point correction 0.186604 Eh
Thermal correction to Energy 0.202350 Eh
Thermal correction to Enthalpy 0.203294 Eh
Thermal correction to Gibbs Free Energy 0.141059 Eh
Sum of electronic and zero-point Energies -1156.135526 Eh
Sum of electronic and thermal Energies -1156.119781 Eh
Sum of electronic and thermal Enthalpies -1156.118836 Eh
Sum of electronic and thermal Free Energies -1156.181072 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1921 5.1118 -1.4739 6.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8398 -103.4040 -100.2724 18.4372 5.6878 -4.0488

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