GENERAL INFO

Title: 000260481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrO2
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: -398.581184721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5428 1.4703 0.9025 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5558 -61.9848 -69.4492 -4.7007 1.0488 1.5681

JOB |

Energies

Energy Value Units
SCF Done: -398.581195475 Eh
Zero-point correction 0.161909 Eh
Thermal correction to Energy 0.173132 Eh
Thermal correction to Enthalpy 0.174076 Eh
Thermal correction to Gibbs Free Energy 0.123201 Eh
Sum of electronic and zero-point Energies -398.419287 Eh
Sum of electronic and thermal Energies -398.408064 Eh
Sum of electronic and thermal Enthalpies -398.407120 Eh
Sum of electronic and thermal Free Energies -398.457995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6971 0.6925 -1.4129 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3934 -58.9340 -68.5059 3.4064 2.4792 -2.0326

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