ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2746.42525369 Eh
Zero-point correction 1.011860 Eh
Thermal correction to Energy 1.074244 Eh
Thermal correction to Enthalpy 1.075188 Eh
Thermal correction to Gibbs Free Energy 0.913950 Eh
Sum of electronic and zero-point Energies -2745.413394 Eh
Sum of electronic and thermal Energies -2745.351010 Eh
Sum of electronic and thermal Enthalpies -2745.350066 Eh
Sum of electronic and thermal Free Energies -2745.511303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0986 8.8347 -2.1802 9.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.8329 -294.7274 -297.7059 12.9592 -8.5099 4.4712

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