GENERAL INFO

Title: 000233638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrO3
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: -742.458726752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2179 -1.3626 -0.4445 1.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1120 -112.1228 -108.9872 -5.5921 0.5209 2.5941

JOB |

Energies

Energy Value Units
SCF Done: -742.458730805 Eh
Zero-point correction 0.254080 Eh
Thermal correction to Energy 0.268951 Eh
Thermal correction to Enthalpy 0.269895 Eh
Thermal correction to Gibbs Free Energy 0.209577 Eh
Sum of electronic and zero-point Energies -742.204651 Eh
Sum of electronic and thermal Energies -742.189780 Eh
Sum of electronic and thermal Enthalpies -742.188836 Eh
Sum of electronic and thermal Free Energies -742.249154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 -1.3156 -0.5166 1.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4318 -110.5752 -108.8038 -5.3386 0.3356 2.6191

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