GENERAL INFO

Title: /M062X 3_Allyl_iodide_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479086
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: -3704.04625555 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7431 0.7306 0.2243 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.8424 -415.9600 -416.4047 3.0310 -0.1301 -0.3669

JOB |

Energies

Energy Value Units
SCF Done: -3704.04625555 Eh
Zero-point correction 0.148684 Eh
Thermal correction to Energy 0.181184 Eh
Thermal correction to Enthalpy 0.182128 Eh
Thermal correction to Gibbs Free Energy 0.072211 Eh
Sum of electronic and zero-point Energies -3703.897571 Eh
Sum of electronic and thermal Energies -3703.865072 Eh
Sum of electronic and thermal Enthalpies -3703.864127 Eh
Sum of electronic and thermal Free Energies -3703.974044 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7430 0.7306 0.2243 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.8425 -415.9600 -416.4047 3.0310 -0.1301 -0.3669

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