GENERAL INFO

Title: /M062X C6H5_Allyl_iodide_PRC_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479080
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: -646.465761331 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5616 0.2401 -0.0091 0.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1886 -75.9718 -84.2780 0.3462 0.9239 0.4500

JOB |

Energies

Energy Value Units
SCF Done: -646.465761331 Eh
Zero-point correction 0.159785 Eh
Thermal correction to Energy 0.171489 Eh
Thermal correction to Enthalpy 0.172433 Eh
Thermal correction to Gibbs Free Energy 0.113947 Eh
Sum of electronic and zero-point Energies -646.305976 Eh
Sum of electronic and thermal Energies -646.294272 Eh
Sum of electronic and thermal Enthalpies -646.293328 Eh
Sum of electronic and thermal Free Energies -646.351814 Eh

Spin

S^2

S**2 before annihilation = 0.7633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5616 0.2401 -0.0091 0.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1885 -75.9718 -84.2780 0.3462 0.9239 0.4500

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