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: -1072.20426180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9190 0.9837 1.8126 2.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1235 -128.4218 -156.9635 4.5011 13.2048 -7.2764

JOB |

Energies

Energy Value Units
SCF Done: -1072.20425802 Eh
Zero-point correction 0.317155 Eh
Thermal correction to Energy 0.336043 Eh
Thermal correction to Enthalpy 0.336988 Eh
Thermal correction to Gibbs Free Energy 0.270377 Eh
Sum of electronic and zero-point Energies -1071.887103 Eh
Sum of electronic and thermal Energies -1071.868215 Eh
Sum of electronic and thermal Enthalpies -1071.867270 Eh
Sum of electronic and thermal Free Energies -1071.933881 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 0.9884 -1.8117 2.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7013 -128.4196 -156.9567 -4.3400 12.7193 7.3258

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