GENERAL INFO

Title: 000138294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72248
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: -248.256707468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8143 -1.9768 -0.2251 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2659 -56.1237 -51.7467 5.7848 0.3211 0.3930

JOB |

Energies

Energy Value Units
SCF Done: -248.256580072 Eh
Zero-point correction 0.152978 Eh
Thermal correction to Energy 0.162230 Eh
Thermal correction to Enthalpy 0.163174 Eh
Thermal correction to Gibbs Free Energy 0.116875 Eh
Sum of electronic and zero-point Energies -248.103602 Eh
Sum of electronic and thermal Energies -248.094350 Eh
Sum of electronic and thermal Enthalpies -248.093406 Eh
Sum of electronic and thermal Free Energies -248.139705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1290 1.6317 -0.2342 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5975 -53.5853 -51.7329 2.3613 -0.0028 -0.4805

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