GENERAL INFO

Title: 000267539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO3
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: -740.116202161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0097 0.9167 -0.3816 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8952 -104.9772 -109.2630 3.3011 -5.2240 -2.9453

JOB |

Energies

Energy Value Units
SCF Done: -740.116166508 Eh
Zero-point correction 0.208803 Eh
Thermal correction to Energy 0.224027 Eh
Thermal correction to Enthalpy 0.224972 Eh
Thermal correction to Gibbs Free Energy 0.162387 Eh
Sum of electronic and zero-point Energies -739.907363 Eh
Sum of electronic and thermal Energies -739.892139 Eh
Sum of electronic and thermal Enthalpies -739.891195 Eh
Sum of electronic and thermal Free Energies -739.953779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1568 -0.5638 -0.2348 2.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7581 -101.3516 -110.4098 -3.6252 3.3513 -0.8127

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