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: -2147.71343099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9776 0.7510 0.4054 4.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9976 -179.8272 -193.1543 -3.8335 -5.3815 15.8132

JOB |

Energies

Energy Value Units
SCF Done: -2147.71339671 Eh
Zero-point correction 0.341752 Eh
Thermal correction to Energy 0.370306 Eh
Thermal correction to Enthalpy 0.371250 Eh
Thermal correction to Gibbs Free Energy 0.276935 Eh
Sum of electronic and zero-point Energies -2147.371644 Eh
Sum of electronic and thermal Energies -2147.343091 Eh
Sum of electronic and thermal Enthalpies -2147.342146 Eh
Sum of electronic and thermal Free Energies -2147.436462 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9921 0.2554 0.7402 4.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4304 -186.6043 -190.8441 5.6186 2.2332 14.6076

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