GENERAL INFO

Title: 000248359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO3
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: -586.682989833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5008 -1.0060 -1.3264 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2995 -76.7583 -89.5506 8.2348 -1.7824 -4.2508

JOB |

Energies

Energy Value Units
SCF Done: -586.682992658 Eh
Zero-point correction 0.160721 Eh
Thermal correction to Energy 0.173805 Eh
Thermal correction to Enthalpy 0.174749 Eh
Thermal correction to Gibbs Free Energy 0.118406 Eh
Sum of electronic and zero-point Energies -586.522272 Eh
Sum of electronic and thermal Energies -586.509188 Eh
Sum of electronic and thermal Enthalpies -586.508244 Eh
Sum of electronic and thermal Free Energies -586.564587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5199 -0.5277 -1.5350 3.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6664 -75.6579 -90.1481 7.5807 3.3198 0.4560

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