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: -757.201247095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8572 2.4630 -1.1668 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0292 -123.9050 -111.7377 2.8723 4.9018 4.6686

JOB |

Energies

Energy Value Units
SCF Done: -757.201212034 Eh
Zero-point correction 0.438783 Eh
Thermal correction to Energy 0.462208 Eh
Thermal correction to Enthalpy 0.463152 Eh
Thermal correction to Gibbs Free Energy 0.383413 Eh
Sum of electronic and zero-point Energies -756.762429 Eh
Sum of electronic and thermal Energies -756.739004 Eh
Sum of electronic and thermal Enthalpies -756.738060 Eh
Sum of electronic and thermal Free Energies -756.817799 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5963 0.1843 1.0692 4.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7435 -110.1849 -119.4337 -9.9635 4.2451 4.9658

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