GENERAL INFO

Title: 000289458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11BrO3
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: -892.333276009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2484 -0.6109 -0.1619 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5526 -128.7374 -131.5429 11.7245 6.5720 6.2591

JOB |

Energies

Energy Value Units
SCF Done: -892.333319357 Eh
Zero-point correction 0.230263 Eh
Thermal correction to Energy 0.247172 Eh
Thermal correction to Enthalpy 0.248117 Eh
Thermal correction to Gibbs Free Energy 0.183368 Eh
Sum of electronic and zero-point Energies -892.103056 Eh
Sum of electronic and thermal Energies -892.086147 Eh
Sum of electronic and thermal Enthalpies -892.085203 Eh
Sum of electronic and thermal Free Energies -892.149951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1756 -0.9192 0.1556 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8786 -119.8055 -136.6470 17.1694 -0.5903 0.5086

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