GENERAL INFO

Title: 000091414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59086
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: -249.483593309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9578 -1.7332 -1.6019 3.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0125 -57.3108 -55.5064 -2.7645 -2.0044 -2.0610

JOB |

Energies

Energy Value Units
SCF Done: -249.483485941 Eh
Zero-point correction 0.175793 Eh
Thermal correction to Energy 0.185483 Eh
Thermal correction to Enthalpy 0.186428 Eh
Thermal correction to Gibbs Free Energy 0.141088 Eh
Sum of electronic and zero-point Energies -249.307693 Eh
Sum of electronic and thermal Energies -249.298003 Eh
Sum of electronic and thermal Enthalpies -249.297058 Eh
Sum of electronic and thermal Free Energies -249.342398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9661 -0.0889 0.7733 3.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4984 -53.9374 -54.0622 0.7225 0.4138 0.1429

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