GENERAL INFO

Title: /M062X HCB11F10_Allyl_iodide_PRC_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479026
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: -1726.35239567 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3953 0.5785 0.7443 4.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3257 -192.5319 -191.2267 -4.3905 5.7792 -1.3841

JOB |

Energies

Energy Value Units
SCF Done: -1726.35239567 Eh
Zero-point correction 0.170077 Eh
Thermal correction to Energy 0.195045 Eh
Thermal correction to Enthalpy 0.195989 Eh
Thermal correction to Gibbs Free Energy 0.112956 Eh
Sum of electronic and zero-point Energies -1726.182318 Eh
Sum of electronic and thermal Energies -1726.157351 Eh
Sum of electronic and thermal Enthalpies -1726.156407 Eh
Sum of electronic and thermal Free Energies -1726.239440 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3953 0.5785 0.7443 4.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3257 -192.5319 -191.2267 -4.3905 5.7792 -1.3841

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