GENERAL INFO

Title: 000265261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166759
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: -550.809010067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0451 0.0176 1.3361 2.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3898 -80.1068 -87.4396 -3.2727 1.2277 -3.1947

JOB |

Energies

Energy Value Units
SCF Done: -550.808968837 Eh
Zero-point correction 0.185670 Eh
Thermal correction to Energy 0.198816 Eh
Thermal correction to Enthalpy 0.199761 Eh
Thermal correction to Gibbs Free Energy 0.143691 Eh
Sum of electronic and zero-point Energies -550.623298 Eh
Sum of electronic and thermal Energies -550.610152 Eh
Sum of electronic and thermal Enthalpies -550.609208 Eh
Sum of electronic and thermal Free Energies -550.665278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9541 -0.4597 1.3917 2.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0279 -79.2721 -87.3997 -1.5658 0.6826 3.6283

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