GENERAL INFO

Title: 000236352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO2
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: -590.055511725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4854 -1.9464 -1.6979 4.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5301 -91.9885 -94.8261 -7.6698 -5.9637 1.0214

JOB |

Energies

Energy Value Units
SCF Done: -590.055535864 Eh
Zero-point correction 0.212234 Eh
Thermal correction to Energy 0.226902 Eh
Thermal correction to Enthalpy 0.227846 Eh
Thermal correction to Gibbs Free Energy 0.169078 Eh
Sum of electronic and zero-point Energies -589.843301 Eh
Sum of electronic and thermal Energies -589.828634 Eh
Sum of electronic and thermal Enthalpies -589.827690 Eh
Sum of electronic and thermal Free Energies -589.886457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0054 1.6656 0.0187 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8472 -85.3195 -94.7475 6.6397 0.1168 -0.0400

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