GENERAL INFO

Title: /M062X 4_Allyl_iodide_PRC_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479008
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H5B11I12
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: -4001.03190310 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8088 -0.1847 0.6418 1.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.2262 -439.3381 -439.8345 -0.7099 -1.6074 -0.1580

JOB |

Energies

Energy Value Units
SCF Done: -4001.03190310 Eh
Zero-point correction 0.135903 Eh
Thermal correction to Energy 0.170946 Eh
Thermal correction to Enthalpy 0.171890 Eh
Thermal correction to Gibbs Free Energy 0.055501 Eh
Sum of electronic and zero-point Energies -4000.896000 Eh
Sum of electronic and thermal Energies -4000.860958 Eh
Sum of electronic and thermal Enthalpies -4000.860013 Eh
Sum of electronic and thermal Free Energies -4000.976402 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8088 -0.1847 0.6418 1.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.2262 -439.3381 -439.8345 -0.7100 -1.6074 -0.1580

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