GENERAL INFO

Title: 000230179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO3
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: -665.180897584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9370 0.0095 -2.0946 2.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8282 -99.8472 -92.2109 7.9609 3.3554 1.4847

JOB |

Energies

Energy Value Units
SCF Done: -665.180865212 Eh
Zero-point correction 0.217602 Eh
Thermal correction to Energy 0.232286 Eh
Thermal correction to Enthalpy 0.233230 Eh
Thermal correction to Gibbs Free Energy 0.171950 Eh
Sum of electronic and zero-point Energies -664.963264 Eh
Sum of electronic and thermal Energies -664.948579 Eh
Sum of electronic and thermal Enthalpies -664.947635 Eh
Sum of electronic and thermal Free Energies -665.008915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0666 -0.0008 1.9668 2.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0701 -101.9758 -91.0423 -6.8289 1.3890 -0.2129

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