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: -1051.79594882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7586 -2.6479 -0.8169 3.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2972 -98.2662 -93.5800 5.7658 1.6103 -6.1280

JOB |

Energies

Energy Value Units
SCF Done: -1051.79592304 Eh
Zero-point correction 0.262947 Eh
Thermal correction to Energy 0.280753 Eh
Thermal correction to Enthalpy 0.281698 Eh
Thermal correction to Gibbs Free Energy 0.215430 Eh
Sum of electronic and zero-point Energies -1051.532976 Eh
Sum of electronic and thermal Energies -1051.515170 Eh
Sum of electronic and thermal Enthalpies -1051.514225 Eh
Sum of electronic and thermal Free Energies -1051.580493 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6463 -2.8289 0.2395 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9267 -101.1425 -91.0456 -6.8144 0.4309 4.3882

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