GENERAL INFO

Title: 000137137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71234
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: -249.478528046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 0.7386 -0.0301 2.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9747 -54.9493 -55.2135 -1.3933 0.0709 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -249.478451992 Eh
Zero-point correction 0.175538 Eh
Thermal correction to Energy 0.185251 Eh
Thermal correction to Enthalpy 0.186195 Eh
Thermal correction to Gibbs Free Energy 0.139804 Eh
Sum of electronic and zero-point Energies -249.302914 Eh
Sum of electronic and thermal Energies -249.293201 Eh
Sum of electronic and thermal Enthalpies -249.292257 Eh
Sum of electronic and thermal Free Energies -249.338648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8330 -0.5464 -0.0002 2.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0519 -54.7708 -55.2133 -0.0181 -0.0001 0.0018

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