GENERAL INFO

Title: B12Br11_1-Butene_Alkyl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480061
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H8B12Br11
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: -28772.4922545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0527 0.0442 -1.6603 7.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.2627 -334.7949 -334.1906 0.0417 6.4510 -1.2815

JOB |

Energies

Energy Value Units
SCF Done: -28772.4922545 Eh
Zero-point correction 0.176076 Eh
Thermal correction to Energy 0.209062 Eh
Thermal correction to Enthalpy 0.210007 Eh
Thermal correction to Gibbs Free Energy 0.105969 Eh
Sum of electronic and zero-point Energies -28772.316178 Eh
Sum of electronic and thermal Energies -28772.283192 Eh
Sum of electronic and thermal Enthalpies -28772.282248 Eh
Sum of electronic and thermal Free Energies -28772.386285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0527 0.0442 -1.6603 7.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.2627 -334.7949 -334.1906 0.0417 6.4510 -1.2815

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