GENERAL INFO

Title: /M062X C6H5_Allyl_iodide_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479020
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: -646.502352527 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5874 -0.5036 0.0954 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1483 -86.1389 -76.5005 -4.8977 1.3495 3.4775

JOB |

Energies

Energy Value Units
SCF Done: -646.502352527 Eh
Zero-point correction 0.157962 Eh
Thermal correction to Energy 0.169644 Eh
Thermal correction to Enthalpy 0.170588 Eh
Thermal correction to Gibbs Free Energy 0.115321 Eh
Sum of electronic and zero-point Energies -646.344391 Eh
Sum of electronic and thermal Energies -646.332709 Eh
Sum of electronic and thermal Enthalpies -646.331765 Eh
Sum of electronic and thermal Free Energies -646.387032 Eh

Spin

S^2

S**2 before annihilation = 0.7831

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5874 -0.5036 0.0954 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1483 -86.1389 -76.5005 -4.8977 1.3495 3.4775

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