GENERAL INFO

Title: /M062X Q_Allyl_iodide_PRC_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479049
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H12IN
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -816.517553949 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2417 2.3607 1.0068 16.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
22.8792 -79.2837 -103.2635 -5.9330 0.9520 -1.8644

JOB |

Energies

Energy Value Units
SCF Done: -816.517553949 Eh
Zero-point correction 0.208997 Eh
Thermal correction to Energy 0.222324 Eh
Thermal correction to Enthalpy 0.223268 Eh
Thermal correction to Gibbs Free Energy 0.161489 Eh
Sum of electronic and zero-point Energies -816.308557 Eh
Sum of electronic and thermal Energies -816.295230 Eh
Sum of electronic and thermal Enthalpies -816.294286 Eh
Sum of electronic and thermal Free Energies -816.356065 Eh

Spin

S^2

S**2 before annihilation = 0.7671

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2417 2.3607 1.0068 16.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
22.8792 -79.2837 -103.2635 -5.9330 0.9520 -1.8644

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