GENERAL INFO

Title: 000275341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrO4
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: -548.822357311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2017 -0.8381 1.0883 3.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8783 -69.5328 -77.8063 10.8999 1.5085 2.7608

JOB |

Energies

Energy Value Units
SCF Done: -548.822300459 Eh
Zero-point correction 0.169305 Eh
Thermal correction to Energy 0.181734 Eh
Thermal correction to Enthalpy 0.182678 Eh
Thermal correction to Gibbs Free Energy 0.128851 Eh
Sum of electronic and zero-point Energies -548.652995 Eh
Sum of electronic and thermal Energies -548.640567 Eh
Sum of electronic and thermal Enthalpies -548.639623 Eh
Sum of electronic and thermal Free Energies -548.693450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8488 1.7041 -1.0580 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3059 -65.8528 -76.7183 -6.2196 -3.0439 3.8607

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