GENERAL INFO

Title: B12Br11_Cyclohexene_Allyl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480067
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H10B12Br11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -28849.9619311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6489 0.1802 1.6022 9.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8182 -346.8696 -347.0427 0.8270 4.8568 -0.0264

JOB |

Energies

Energy Value Units
SCF Done: -28849.9619311 Eh
Zero-point correction 0.212639 Eh
Thermal correction to Energy 0.246181 Eh
Thermal correction to Enthalpy 0.247125 Eh
Thermal correction to Gibbs Free Energy 0.142667 Eh
Sum of electronic and zero-point Energies -28849.749292 Eh
Sum of electronic and thermal Energies -28849.715750 Eh
Sum of electronic and thermal Enthalpies -28849.714806 Eh
Sum of electronic and thermal Free Energies -28849.819264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6489 0.1802 1.6022 9.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8182 -346.8696 -347.0427 0.8270 4.8568 -0.0264

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