GENERAL INFO

Title: 000226117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO2
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: -511.558327297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 2.4761 0.3862 2.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8577 -83.2528 -79.8054 -0.5908 1.6646 4.1385

JOB |

Energies

Energy Value Units
SCF Done: -511.558346636 Eh
Zero-point correction 0.158309 Eh
Thermal correction to Energy 0.169918 Eh
Thermal correction to Enthalpy 0.170862 Eh
Thermal correction to Gibbs Free Energy 0.117101 Eh
Sum of electronic and zero-point Energies -511.400037 Eh
Sum of electronic and thermal Energies -511.388428 Eh
Sum of electronic and thermal Enthalpies -511.387484 Eh
Sum of electronic and thermal Free Energies -511.441246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2579 1.9341 -0.9795 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7143 -79.8644 -77.8458 -4.3635 -0.2970 -3.8873

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