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: -711.027988398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0673 -1.2711 2.4745 3.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2896 -94.2912 -90.7603 -1.4397 4.5528 -5.8433

JOB |

Energies

Energy Value Units
SCF Done: -711.027864471 Eh
Zero-point correction 0.295923 Eh
Thermal correction to Energy 0.311528 Eh
Thermal correction to Enthalpy 0.312472 Eh
Thermal correction to Gibbs Free Energy 0.252183 Eh
Sum of electronic and zero-point Energies -710.731941 Eh
Sum of electronic and thermal Energies -710.716337 Eh
Sum of electronic and thermal Enthalpies -710.715392 Eh
Sum of electronic and thermal Free Energies -710.775682 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0478 -0.7484 2.6945 3.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5670 -96.3670 -88.9920 -0.5617 5.2003 -4.7278

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