GENERAL INFO

Title: 000078709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -248.258857142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1038 0.0049 -0.5603 3.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6198 -55.1923 -51.8125 -1.2813 1.5834 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -248.258854966 Eh
Zero-point correction 0.153265 Eh
Thermal correction to Energy 0.162593 Eh
Thermal correction to Enthalpy 0.163538 Eh
Thermal correction to Gibbs Free Energy 0.116695 Eh
Sum of electronic and zero-point Energies -248.105590 Eh
Sum of electronic and thermal Energies -248.096262 Eh
Sum of electronic and thermal Enthalpies -248.095317 Eh
Sum of electronic and thermal Free Energies -248.142160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1151 -0.0616 0.4906 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4785 -54.9860 -51.8903 0.9011 -0.3457 -0.7588

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