GENERAL INFO

Title: 000264284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9BrO4
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: -547.700440204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6369 0.6459 1.5543 1.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4348 -80.9295 -73.7493 -0.4354 -1.7039 -2.1003

JOB |

Energies

Energy Value Units
SCF Done: -547.700435729 Eh
Zero-point correction 0.148226 Eh
Thermal correction to Energy 0.160633 Eh
Thermal correction to Enthalpy 0.161577 Eh
Thermal correction to Gibbs Free Energy 0.105798 Eh
Sum of electronic and zero-point Energies -547.552210 Eh
Sum of electronic and thermal Energies -547.539803 Eh
Sum of electronic and thermal Enthalpies -547.538859 Eh
Sum of electronic and thermal Free Energies -547.594638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6664 -0.8858 1.4169 1.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3385 -80.2432 -73.1853 -0.5994 1.6500 -0.1991

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