GENERAL INFO

Title: 000252570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO2
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: -550.798942766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5048 0.0123 -0.1075 3.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2101 -92.9648 -78.4147 4.9389 0.0357 -1.4792

JOB |

Energies

Energy Value Units
SCF Done: -550.798965904 Eh
Zero-point correction 0.185942 Eh
Thermal correction to Energy 0.199168 Eh
Thermal correction to Enthalpy 0.200113 Eh
Thermal correction to Gibbs Free Energy 0.140692 Eh
Sum of electronic and zero-point Energies -550.613024 Eh
Sum of electronic and thermal Energies -550.599797 Eh
Sum of electronic and thermal Enthalpies -550.598853 Eh
Sum of electronic and thermal Free Energies -550.658274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4789 -0.4292 -0.1000 3.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5246 -91.5902 -78.7205 4.5506 0.8454 -2.5035

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