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: -2543.79510128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8495 2.0802 1.9203 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5457 -146.0067 -144.1634 0.3080 -0.7933 0.9903

JOB |

Energies

Energy Value Units
SCF Done: -2543.79510341 Eh
Zero-point correction 0.169690 Eh
Thermal correction to Energy 0.187581 Eh
Thermal correction to Enthalpy 0.188525 Eh
Thermal correction to Gibbs Free Energy 0.120344 Eh
Sum of electronic and zero-point Energies -2543.625413 Eh
Sum of electronic and thermal Energies -2543.607522 Eh
Sum of electronic and thermal Enthalpies -2543.606578 Eh
Sum of electronic and thermal Free Energies -2543.674759 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9407 2.6981 0.1616 4.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6880 -145.0923 -145.9374 -1.3400 -0.6681 0.6736

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