GENERAL INFO

Title: /M062X C6H5_Allyl_iodide_PRC_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479059
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: -646.466719906 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7131 0.3801 -0.1639 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9984 -76.1468 -83.4117 -0.9331 -1.2452 -2.6536

JOB |

Energies

Energy Value Units
SCF Done: -646.466719907 Eh
Zero-point correction 0.159830 Eh
Thermal correction to Energy 0.171447 Eh
Thermal correction to Enthalpy 0.172392 Eh
Thermal correction to Gibbs Free Energy 0.113983 Eh
Sum of electronic and zero-point Energies -646.306889 Eh
Sum of electronic and thermal Energies -646.295272 Eh
Sum of electronic and thermal Enthalpies -646.294328 Eh
Sum of electronic and thermal Free Energies -646.352737 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7131 0.3801 -0.1638 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9984 -76.1468 -83.4117 -0.9331 -1.2452 -2.6536

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