GENERAL INFO

Title: 000220969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13BrO2
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: -437.830738820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3212 1.3080 1.1945 2.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6083 -71.9582 -72.2957 -3.8912 0.3944 4.8533

JOB |

Energies

Energy Value Units
SCF Done: -437.830756047 Eh
Zero-point correction 0.189118 Eh
Thermal correction to Energy 0.201889 Eh
Thermal correction to Enthalpy 0.202833 Eh
Thermal correction to Gibbs Free Energy 0.148891 Eh
Sum of electronic and zero-point Energies -437.641638 Eh
Sum of electronic and thermal Energies -437.628867 Eh
Sum of electronic and thermal Enthalpies -437.627923 Eh
Sum of electronic and thermal Free Energies -437.681865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2586 0.5782 1.7216 2.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7865 -74.7869 -69.4952 -4.3859 -0.7458 3.4391

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