GENERAL INFO

Title: 000158717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 O 4
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: -548.797297629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0609 0.8865 0.3910 0.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4826 -77.9516 -70.8500 -3.4320 -0.0002 0.5995

JOB |

Energies

Energy Value Units
SCF Done: -548.797277658 Eh
Zero-point correction 0.169879 Eh
Thermal correction to Energy 0.182721 Eh
Thermal correction to Enthalpy 0.183665 Eh
Thermal correction to Gibbs Free Energy 0.128490 Eh
Sum of electronic and zero-point Energies -548.627399 Eh
Sum of electronic and thermal Energies -548.614556 Eh
Sum of electronic and thermal Enthalpies -548.613612 Eh
Sum of electronic and thermal Free Energies -548.668788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 -0.9555 0.1674 0.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2703 -77.4306 -71.6160 -4.4749 -1.0469 -2.3362

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