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: -2222.83666642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1338 1.2655 -0.0002 2.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9805 -104.2867 -110.4568 -7.2752 -0.0011 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2222.83671927 Eh
Zero-point correction 0.106152 Eh
Thermal correction to Energy 0.118344 Eh
Thermal correction to Enthalpy 0.119288 Eh
Thermal correction to Gibbs Free Energy 0.065705 Eh
Sum of electronic and zero-point Energies -2222.730567 Eh
Sum of electronic and thermal Energies -2222.718375 Eh
Sum of electronic and thermal Enthalpies -2222.717431 Eh
Sum of electronic and thermal Free Energies -2222.771015 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3903 -0.6624 0.0002 2.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1859 -100.6297 -110.4584 5.4939 0.0007 0.0016

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