GENERAL INFO

Title: 000025061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 O 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: -323.425512657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2662 2.1538 -0.3838 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9259 -61.3689 -57.5129 10.6799 -0.7705 0.5190

JOB |

Energies

Energy Value Units
SCF Done: -323.425512361 Eh
Zero-point correction 0.157126 Eh
Thermal correction to Energy 0.167677 Eh
Thermal correction to Enthalpy 0.168621 Eh
Thermal correction to Gibbs Free Energy 0.118145 Eh
Sum of electronic and zero-point Energies -323.268386 Eh
Sum of electronic and thermal Energies -323.257836 Eh
Sum of electronic and thermal Enthalpies -323.256892 Eh
Sum of electronic and thermal Free Energies -323.307368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2084 -2.2281 0.2830 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3676 -61.2233 -57.4494 -13.2595 0.7860 0.2675

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