GENERAL INFO

Title: 000230408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9BrO4
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: -585.692979793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1109 -0.7611 1.6081 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9981 -80.1711 -81.6514 -4.0047 3.4616 2.2748

JOB |

Energies

Energy Value Units
SCF Done: -585.692994248 Eh
Zero-point correction 0.150383 Eh
Thermal correction to Energy 0.165179 Eh
Thermal correction to Enthalpy 0.166123 Eh
Thermal correction to Gibbs Free Energy 0.105357 Eh
Sum of electronic and zero-point Energies -585.542611 Eh
Sum of electronic and thermal Energies -585.527815 Eh
Sum of electronic and thermal Enthalpies -585.526871 Eh
Sum of electronic and thermal Free Energies -585.587637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0605 -1.7811 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5631 -78.8015 -83.3989 1.3020 -6.4911 -0.0076

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