GENERAL INFO

Title: 000221889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130406
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: -550.797904802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1139 -0.0674 1.0030 1.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0406 -94.0963 -85.0133 1.9522 2.5606 2.0046

JOB |

Energies

Energy Value Units
SCF Done: -550.797922360 Eh
Zero-point correction 0.186393 Eh
Thermal correction to Energy 0.199246 Eh
Thermal correction to Enthalpy 0.200190 Eh
Thermal correction to Gibbs Free Energy 0.142447 Eh
Sum of electronic and zero-point Energies -550.611530 Eh
Sum of electronic and thermal Energies -550.598677 Eh
Sum of electronic and thermal Enthalpies -550.597732 Eh
Sum of electronic and thermal Free Energies -550.655476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8169 0.7950 0.9763 1.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6938 -84.9235 -88.4850 9.0865 -0.3606 5.9227

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