GENERAL INFO

Title: 000077968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Br 1
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: -249.484460856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2685 -2.2270 -0.0276 3.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7211 -56.8255 -54.2940 4.1826 0.0414 -0.0213

JOB |

Energies

Energy Value Units
SCF Done: -249.484341986 Eh
Zero-point correction 0.175458 Eh
Thermal correction to Energy 0.185345 Eh
Thermal correction to Enthalpy 0.186289 Eh
Thermal correction to Gibbs Free Energy 0.139582 Eh
Sum of electronic and zero-point Energies -249.308884 Eh
Sum of electronic and thermal Energies -249.298997 Eh
Sum of electronic and thermal Enthalpies -249.298053 Eh
Sum of electronic and thermal Free Energies -249.344760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7662 1.5677 0.0005 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2857 -54.1737 -54.2943 1.0081 0.0005 0.0005

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