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: -2610.15230070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4364 -1.6380 -0.2168 2.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6220 -312.2543 -292.6383 6.8786 -22.1326 -9.3101

JOB |

Energies

Energy Value Units
SCF Done: -2610.15230070 Eh
Zero-point correction 1.071254 Eh
Thermal correction to Energy 1.134261 Eh
Thermal correction to Enthalpy 1.135205 Eh
Thermal correction to Gibbs Free Energy 0.973168 Eh
Sum of electronic and zero-point Energies -2609.081047 Eh
Sum of electronic and thermal Energies -2609.018040 Eh
Sum of electronic and thermal Enthalpies -2609.017096 Eh
Sum of electronic and thermal Free Energies -2609.179132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4364 -1.6380 -0.2168 2.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6220 -312.2542 -292.6383 6.8786 -22.1326 -9.3101

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