GENERAL INFO

Title: /M062X Allyl_iodide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479068
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C3H5I
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

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: -414.920037715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6428 0.7049 -0.0055 1.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7503 -45.8909 -45.2490 0.2658 -0.5056 -0.5047

JOB |

Energies

Energy Value Units
SCF Done: -414.920037715 Eh
Zero-point correction 0.071131 Eh
Thermal correction to Energy 0.076097 Eh
Thermal correction to Enthalpy 0.077041 Eh
Thermal correction to Gibbs Free Energy 0.041216 Eh
Sum of electronic and zero-point Energies -414.848907 Eh
Sum of electronic and thermal Energies -414.843941 Eh
Sum of electronic and thermal Enthalpies -414.842997 Eh
Sum of electronic and thermal Free Energies -414.878822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6428 0.7049 -0.0055 1.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7503 -45.8909 -45.2490 0.2658 -0.5056 -0.5047

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