GENERAL INFO

Title: /M062X B_Allyl_iodide_PRC_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479030
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H9BF3I
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: -970.555451365 Eh

Spin

S^2

S**2 before annihilation = 0.7648

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7546 -2.4825 0.3328 17.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0420 -109.9813 -110.8147 -16.6628 1.1196 0.3371

JOB |

Energies

Energy Value Units
SCF Done: -970.555451365 Eh
Zero-point correction 0.160876 Eh
Thermal correction to Energy 0.176660 Eh
Thermal correction to Enthalpy 0.177604 Eh
Thermal correction to Gibbs Free Energy 0.107734 Eh
Sum of electronic and zero-point Energies -970.394575 Eh
Sum of electronic and thermal Energies -970.378791 Eh
Sum of electronic and thermal Enthalpies -970.377847 Eh
Sum of electronic and thermal Free Energies -970.447717 Eh

Spin

S^2

S**2 before annihilation = 0.7648

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7546 -2.4825 0.3328 17.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0421 -109.9813 -110.8147 -16.6628 1.1196 0.3371

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