GENERAL INFO

Title: B12Br11_Cyclohexene_DB_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480048
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: -28849.9838109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2330 -1.4571 2.4913 11.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0970 -347.2859 -347.2918 6.0812 -9.5658 -0.5480

JOB |

Energies

Energy Value Units
SCF Done: -28849.9838109 Eh
Zero-point correction 0.214234 Eh
Thermal correction to Energy 0.247212 Eh
Thermal correction to Enthalpy 0.248156 Eh
Thermal correction to Gibbs Free Energy 0.145738 Eh
Sum of electronic and zero-point Energies -28849.769577 Eh
Sum of electronic and thermal Energies -28849.736599 Eh
Sum of electronic and thermal Enthalpies -28849.735655 Eh
Sum of electronic and thermal Free Energies -28849.838073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2330 -1.4571 2.4913 11.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0970 -347.2859 -347.2918 6.0812 -9.5658 -0.5480

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