GENERAL INFO

Title: B12Br11_Cyclohexene_Allyl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480057
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H10B12Br11
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -28849.9082398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5213 0.0252 -3.4033 8.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6787 -349.8729 -337.0562 0.3325 5.3563 -1.2387

JOB |

Energies

Energy Value Units
SCF Done: -28849.9082398 Eh
Zero-point correction 0.207533 Eh
Thermal correction to Energy 0.240524 Eh
Thermal correction to Enthalpy 0.241468 Eh
Thermal correction to Gibbs Free Energy 0.138567 Eh
Sum of electronic and zero-point Energies -28849.700707 Eh
Sum of electronic and thermal Energies -28849.667716 Eh
Sum of electronic and thermal Enthalpies -28849.666772 Eh
Sum of electronic and thermal Free Energies -28849.769672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5213 0.0252 -3.4033 8.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6787 -349.8728 -337.0562 0.3325 5.3563 -1.2387

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