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: -2040.87778636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8776 -0.3827 -0.5529 2.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1720 -79.4564 -101.7163 -0.1879 -1.7813 3.1285

JOB |

Energies

Energy Value Units
SCF Done: -2040.87777584 Eh
Zero-point correction 0.112381 Eh
Thermal correction to Energy 0.127646 Eh
Thermal correction to Enthalpy 0.128590 Eh
Thermal correction to Gibbs Free Energy 0.065325 Eh
Sum of electronic and zero-point Energies -2040.765394 Eh
Sum of electronic and thermal Energies -2040.750130 Eh
Sum of electronic and thermal Enthalpies -2040.749185 Eh
Sum of electronic and thermal Free Energies -2040.812451 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8892 -0.4395 -0.4369 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4799 -79.1637 -101.9276 -0.4414 -2.0098 2.0974

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