GENERAL INFO

Title: 000137521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70945
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: -248.262032933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9641 -2.0733 0.4634 2.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6071 -54.5785 -52.9438 7.3123 -1.0620 1.2502

JOB |

Energies

Energy Value Units
SCF Done: -248.262041737 Eh
Zero-point correction 0.152715 Eh
Thermal correction to Energy 0.162027 Eh
Thermal correction to Enthalpy 0.162971 Eh
Thermal correction to Gibbs Free Energy 0.116395 Eh
Sum of electronic and zero-point Energies -248.109327 Eh
Sum of electronic and thermal Energies -248.100015 Eh
Sum of electronic and thermal Enthalpies -248.099070 Eh
Sum of electronic and thermal Free Energies -248.145646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4963 1.7608 0.3199 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8665 -49.8133 -52.7614 4.6103 0.5313 -0.6801

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