GENERAL INFO

Title: 000268736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164183
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: -665.218249271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8571 -3.2786 -1.3617 4.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9905 -97.0488 -99.3779 8.5544 4.3963 1.5371

JOB |

Energies

Energy Value Units
SCF Done: -665.218242066 Eh
Zero-point correction 0.216569 Eh
Thermal correction to Energy 0.231858 Eh
Thermal correction to Enthalpy 0.232803 Eh
Thermal correction to Gibbs Free Energy 0.173876 Eh
Sum of electronic and zero-point Energies -665.001673 Eh
Sum of electronic and thermal Energies -664.986384 Eh
Sum of electronic and thermal Enthalpies -664.985439 Eh
Sum of electronic and thermal Free Energies -665.044366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4840 0.8127 0.0074 4.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2107 -86.3365 -100.1694 1.4241 -0.0279 0.0262

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