GENERAL INFO

Title: 000233654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138582
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: -739.114826968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8089 -2.0764 1.0466 3.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8684 -103.3721 -101.5895 -1.8628 6.4712 2.0531

JOB |

Energies

Energy Value Units
SCF Done: -739.114767104 Eh
Zero-point correction 0.198666 Eh
Thermal correction to Energy 0.213898 Eh
Thermal correction to Enthalpy 0.214843 Eh
Thermal correction to Gibbs Free Energy 0.151539 Eh
Sum of electronic and zero-point Energies -738.916101 Eh
Sum of electronic and thermal Energies -738.900869 Eh
Sum of electronic and thermal Enthalpies -738.899924 Eh
Sum of electronic and thermal Free Energies -738.963228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9517 -1.6389 1.3800 3.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1699 -101.1824 -102.3974 -0.0990 6.3470 1.1130

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