GENERAL INFO

Title: /M062X HCB11F10_Allyl_iodide_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479057
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6B11F10I
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: -1726.41489725 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3419 0.8061 0.1829 3.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5327 -192.5238 -193.0865 -0.2075 -0.9060 0.0542

JOB |

Energies

Energy Value Units
SCF Done: -1726.41489725 Eh
Zero-point correction 0.171419 Eh
Thermal correction to Energy 0.195906 Eh
Thermal correction to Enthalpy 0.196850 Eh
Thermal correction to Gibbs Free Energy 0.114984 Eh
Sum of electronic and zero-point Energies -1726.243478 Eh
Sum of electronic and thermal Energies -1726.218992 Eh
Sum of electronic and thermal Enthalpies -1726.218047 Eh
Sum of electronic and thermal Free Energies -1726.299914 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3419 0.8061 0.1829 3.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5327 -192.5238 -193.0865 -0.2075 -0.9060 0.0542

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