GENERAL INFO

Title: /M062X HCB11F10_Allyl_iodide_PRC_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479006
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: -1726.35060494 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2343 1.1142 1.0962 4.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8724 -193.4456 -192.9346 4.3010 -1.4180 0.4084

JOB |

Energies

Energy Value Units
SCF Done: -1726.35060494 Eh
Zero-point correction 0.170207 Eh
Thermal correction to Energy 0.195097 Eh
Thermal correction to Enthalpy 0.196041 Eh
Thermal correction to Gibbs Free Energy 0.113333 Eh
Sum of electronic and zero-point Energies -1726.180398 Eh
Sum of electronic and thermal Energies -1726.155508 Eh
Sum of electronic and thermal Enthalpies -1726.154564 Eh
Sum of electronic and thermal Free Energies -1726.237272 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2343 1.1142 1.0962 4.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8724 -193.4456 -192.9346 4.3010 -1.4180 0.4084

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