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: -1886.06545916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0105 -4.0394 -2.7190 4.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8696 -167.8027 -157.4930 -22.0659 15.5580 -5.4803

JOB |

Energies

Energy Value Units
SCF Done: -1886.06530643 Eh
Zero-point correction 0.368879 Eh
Thermal correction to Energy 0.395904 Eh
Thermal correction to Enthalpy 0.396848 Eh
Thermal correction to Gibbs Free Energy 0.306063 Eh
Sum of electronic and zero-point Energies -1885.696428 Eh
Sum of electronic and thermal Energies -1885.669403 Eh
Sum of electronic and thermal Enthalpies -1885.668458 Eh
Sum of electronic and thermal Free Energies -1885.759243 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0544 -3.4169 -3.4560 4.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3738 -161.3674 -159.0637 -26.5767 11.8169 -7.6121

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