GENERAL INFO

Title: 000109454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 Br 1 O 2
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: -595.992536565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7897 1.8089 -0.0529 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0162 -92.8008 -95.4852 -2.0228 -7.0766 6.8585

JOB |

Energies

Energy Value Units
SCF Done: -595.992521009 Eh
Zero-point correction 0.322434 Eh
Thermal correction to Energy 0.341478 Eh
Thermal correction to Enthalpy 0.342422 Eh
Thermal correction to Gibbs Free Energy 0.272163 Eh
Sum of electronic and zero-point Energies -595.670087 Eh
Sum of electronic and thermal Energies -595.651043 Eh
Sum of electronic and thermal Enthalpies -595.650099 Eh
Sum of electronic and thermal Free Energies -595.720358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9802 1.5938 -0.1275 2.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7352 -93.9682 -94.2020 7.4038 -5.8324 -6.1601

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