GENERAL INFO

Title: /M062X 4_Allyl_iodide_PRC_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479090
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H5B11I12
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: -4001.03025616 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1691 -0.3157 0.5222 6.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3525 -443.9361 -443.5590 1.0834 3.4717 -0.4601

JOB |

Energies

Energy Value Units
SCF Done: -4001.03025616 Eh
Zero-point correction 0.135935 Eh
Thermal correction to Energy 0.170972 Eh
Thermal correction to Enthalpy 0.171917 Eh
Thermal correction to Gibbs Free Energy 0.056465 Eh
Sum of electronic and zero-point Energies -4000.894322 Eh
Sum of electronic and thermal Energies -4000.859284 Eh
Sum of electronic and thermal Enthalpies -4000.858340 Eh
Sum of electronic and thermal Free Energies -4000.973792 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1691 -0.3158 0.5222 6.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3526 -443.9361 -443.5590 1.0834 3.4717 -0.4601

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