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: -1111.32571266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9936 -0.8710 -2.5822 2.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9185 -102.8984 -106.0865 -0.9821 5.1769 0.0985

JOB |

Energies

Energy Value Units
SCF Done: -1111.32574055 Eh
Zero-point correction 0.269578 Eh
Thermal correction to Energy 0.286851 Eh
Thermal correction to Enthalpy 0.287795 Eh
Thermal correction to Gibbs Free Energy 0.223220 Eh
Sum of electronic and zero-point Energies -1111.056162 Eh
Sum of electronic and thermal Energies -1111.038889 Eh
Sum of electronic and thermal Enthalpies -1111.037945 Eh
Sum of electronic and thermal Free Energies -1111.102521 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9044 -0.5036 2.7089 2.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8673 -102.6031 -106.6273 2.7076 4.5633 -0.8022

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