GENERAL INFO

Title: /M062X 3_Allyl_iodide_PRC_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479002
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H6B11I11
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: -3704.02229468 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1555 0.0974 -1.5818 1.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.9720 -414.9841 -412.0924 0.7164 3.9685 -0.3042

JOB |

Energies

Energy Value Units
SCF Done: -3704.02229468 Eh
Zero-point correction 0.143962 Eh
Thermal correction to Energy 0.177858 Eh
Thermal correction to Enthalpy 0.178802 Eh
Thermal correction to Gibbs Free Energy 0.065483 Eh
Sum of electronic and zero-point Energies -3703.878333 Eh
Sum of electronic and thermal Energies -3703.844437 Eh
Sum of electronic and thermal Enthalpies -3703.843493 Eh
Sum of electronic and thermal Free Energies -3703.956811 Eh

Spin

S^2

S**2 before annihilation = 0.7821

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1555 0.0974 -1.5818 1.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.9720 -414.9841 -412.0924 0.7164 3.9685 -0.3042

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