GENERAL INFO

Title: 000287335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21Br
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -482.547512320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3956 -2.0116 0.9695 2.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2832 -94.8183 -91.6825 1.6401 -1.2280 1.6798

JOB |

Energies

Energy Value Units
SCF Done: -482.547528372 Eh
Zero-point correction 0.296481 Eh
Thermal correction to Energy 0.314180 Eh
Thermal correction to Enthalpy 0.315124 Eh
Thermal correction to Gibbs Free Energy 0.247829 Eh
Sum of electronic and zero-point Energies -482.251047 Eh
Sum of electronic and thermal Energies -482.233348 Eh
Sum of electronic and thermal Enthalpies -482.232404 Eh
Sum of electronic and thermal Free Energies -482.299700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0794 2.2649 -0.1054 2.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8298 -92.2412 -90.5587 -3.2637 1.4037 -1.1915

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