GENERAL INFO

Title: 000271162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrO4
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: -739.065319149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4536 -3.9680 -1.7185 4.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6651 -101.5796 -107.2127 2.6580 11.3504 2.8845

JOB |

Energies

Energy Value Units
SCF Done: -739.065253377 Eh
Zero-point correction 0.197268 Eh
Thermal correction to Energy 0.213861 Eh
Thermal correction to Enthalpy 0.214805 Eh
Thermal correction to Gibbs Free Energy 0.149774 Eh
Sum of electronic and zero-point Energies -738.867986 Eh
Sum of electronic and thermal Energies -738.851392 Eh
Sum of electronic and thermal Enthalpies -738.850448 Eh
Sum of electronic and thermal Free Energies -738.915480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2000 3.0914 -2.2193 4.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0170 -101.6911 -107.0005 2.3153 -13.4668 -1.1662

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