GENERAL INFO

Title: /M062X C6H5_Allyl_iodide_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479050
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H10I
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -646.546327432 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3341 0.3682 -0.0366 1.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3484 -76.3565 -84.2111 0.0868 1.2023 0.7488

JOB |

Energies

Energy Value Units
SCF Done: -646.546327432 Eh
Zero-point correction 0.163306 Eh
Thermal correction to Energy 0.173826 Eh
Thermal correction to Enthalpy 0.174771 Eh
Thermal correction to Gibbs Free Energy 0.121180 Eh
Sum of electronic and zero-point Energies -646.383021 Eh
Sum of electronic and thermal Energies -646.372501 Eh
Sum of electronic and thermal Enthalpies -646.371557 Eh
Sum of electronic and thermal Free Energies -646.425147 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3341 0.3682 -0.0366 1.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3484 -76.3565 -84.2111 0.0868 1.2023 0.7488

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