GENERAL INFO

Title: 000291574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181775
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: -550.767400349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5812 -3.5229 -0.4720 3.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1363 -89.8885 -83.3742 4.5025 1.6222 -2.8593

JOB |

Energies

Energy Value Units
SCF Done: -550.767424938 Eh
Zero-point correction 0.187121 Eh
Thermal correction to Energy 0.199094 Eh
Thermal correction to Enthalpy 0.200038 Eh
Thermal correction to Gibbs Free Energy 0.146580 Eh
Sum of electronic and zero-point Energies -550.580303 Eh
Sum of electronic and thermal Energies -550.568331 Eh
Sum of electronic and thermal Enthalpies -550.567387 Eh
Sum of electronic and thermal Free Energies -550.620845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3888 2.6803 0.2895 3.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2511 -75.3755 -82.5879 4.0756 -1.6239 1.3726

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