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: -853.866041853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4662 5.6806 1.1075 5.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3232 -75.7823 -63.4913 1.7885 -2.2753 -1.5644

JOB |

Energies

Energy Value Units
SCF Done: -853.866005114 Eh
Zero-point correction 0.156414 Eh
Thermal correction to Energy 0.168014 Eh
Thermal correction to Enthalpy 0.168958 Eh
Thermal correction to Gibbs Free Energy 0.117151 Eh
Sum of electronic and zero-point Energies -853.709591 Eh
Sum of electronic and thermal Energies -853.697991 Eh
Sum of electronic and thermal Enthalpies -853.697047 Eh
Sum of electronic and thermal Free Energies -853.748854 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 -5.8704 -0.4175 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5444 -76.7002 -63.5228 -1.7439 2.0920 -0.0616

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