GENERAL INFO

Title: B12Br11_Cyclohexene_DB_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480023
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: -28849.9585117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9984 2.9050 1.8530 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.2629 -343.0542 -348.7968 6.8472 4.2053 5.2073

JOB |

Energies

Energy Value Units
SCF Done: -28849.9585117 Eh
Zero-point correction 0.209036 Eh
Thermal correction to Energy 0.242245 Eh
Thermal correction to Enthalpy 0.243189 Eh
Thermal correction to Gibbs Free Energy 0.140628 Eh
Sum of electronic and zero-point Energies -28849.749476 Eh
Sum of electronic and thermal Energies -28849.716267 Eh
Sum of electronic and thermal Enthalpies -28849.715323 Eh
Sum of electronic and thermal Free Energies -28849.817884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9984 2.9050 1.8530 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.2629 -343.0542 -348.7968 6.8472 4.2053 5.2073

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