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: -931.633155661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5456 1.0706 1.8791 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5885 -131.5658 -134.5371 -2.4024 -10.2224 -0.8611

JOB |

Energies

Energy Value Units
SCF Done: -931.632996652 Eh
Zero-point correction 0.493205 Eh
Thermal correction to Energy 0.519250 Eh
Thermal correction to Enthalpy 0.520194 Eh
Thermal correction to Gibbs Free Energy 0.440104 Eh
Sum of electronic and zero-point Energies -931.139791 Eh
Sum of electronic and thermal Energies -931.113747 Eh
Sum of electronic and thermal Enthalpies -931.112803 Eh
Sum of electronic and thermal Free Energies -931.192893 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 -0.2404 -2.0982 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3736 -132.2452 -135.0228 2.8123 9.8330 -3.9068

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