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: -856.283016461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2681 4.0233 -2.1337 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1121 -117.0166 -114.5640 5.8351 11.4172 -6.5287

JOB |

Energies

Energy Value Units
SCF Done: -856.283009952 Eh
Zero-point correction 0.199245 Eh
Thermal correction to Energy 0.214232 Eh
Thermal correction to Enthalpy 0.215176 Eh
Thermal correction to Gibbs Free Energy 0.155611 Eh
Sum of electronic and zero-point Energies -856.083765 Eh
Sum of electronic and thermal Energies -856.068778 Eh
Sum of electronic and thermal Enthalpies -856.067834 Eh
Sum of electronic and thermal Free Energies -856.127399 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4362 -2.1790 3.9413 4.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8852 -123.6513 -109.9658 -8.3030 -6.5838 -1.5341

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