GENERAL INFO

Title: 000293222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3
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: -625.927060585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4946 -1.3097 1.6827 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9853 -84.1739 -92.7233 8.7626 5.2706 -4.6182

JOB |

Energies

Energy Value Units
SCF Done: -625.927055779 Eh
Zero-point correction 0.187591 Eh
Thermal correction to Energy 0.202958 Eh
Thermal correction to Enthalpy 0.203902 Eh
Thermal correction to Gibbs Free Energy 0.142987 Eh
Sum of electronic and zero-point Energies -625.739465 Eh
Sum of electronic and thermal Energies -625.724098 Eh
Sum of electronic and thermal Enthalpies -625.723154 Eh
Sum of electronic and thermal Free Energies -625.784069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5680 1.3137 1.6561 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4039 -84.8219 -92.7719 9.7265 -3.9974 4.6479

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