GENERAL INFO

Title: /M062X HCB11F10_Allyl_iodide_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479046
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: -1726.39463802 Eh

Spin

S^2

S**2 before annihilation = 0.7823

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7702 0.4173 -0.0728 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6545 -194.3942 -192.1641 6.9920 0.6608 -0.6510

JOB |

Energies

Energy Value Units
SCF Done: -1726.39463802 Eh
Zero-point correction 0.167017 Eh
Thermal correction to Energy 0.192781 Eh
Thermal correction to Enthalpy 0.193726 Eh
Thermal correction to Gibbs Free Energy 0.109333 Eh
Sum of electronic and zero-point Energies -1726.227621 Eh
Sum of electronic and thermal Energies -1726.201857 Eh
Sum of electronic and thermal Enthalpies -1726.200912 Eh
Sum of electronic and thermal Free Energies -1726.285305 Eh

Spin

S^2

S**2 before annihilation = 0.7823

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7702 0.4173 -0.0728 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6545 -194.3942 -192.1641 6.9920 0.6608 -0.6510

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