GENERAL INFO

Title: 000235996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrO2
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: -551.959913179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4766 -0.6265 -0.0374 2.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5023 -82.5342 -89.7910 -14.0523 0.8614 -0.7309

JOB |

Energies

Energy Value Units
SCF Done: -551.959896866 Eh
Zero-point correction 0.208106 Eh
Thermal correction to Energy 0.221979 Eh
Thermal correction to Enthalpy 0.222923 Eh
Thermal correction to Gibbs Free Energy 0.164436 Eh
Sum of electronic and zero-point Energies -551.751791 Eh
Sum of electronic and thermal Energies -551.737918 Eh
Sum of electronic and thermal Enthalpies -551.736974 Eh
Sum of electronic and thermal Free Energies -551.795461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4799 0.6141 0.0097 2.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2091 -82.3067 -89.8575 12.9934 -0.1027 -0.0270

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