GENERAL INFO

Title: 000141685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Br 1 N 1 O 2
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: -646.477204806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6316 -1.4874 -1.4431 2.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3863 -97.6437 -102.4105 1.3312 -6.9570 -2.5768

JOB |

Energies

Energy Value Units
SCF Done: -646.477202543 Eh
Zero-point correction 0.250230 Eh
Thermal correction to Energy 0.267624 Eh
Thermal correction to Enthalpy 0.268568 Eh
Thermal correction to Gibbs Free Energy 0.204007 Eh
Sum of electronic and zero-point Energies -646.226973 Eh
Sum of electronic and thermal Energies -646.209578 Eh
Sum of electronic and thermal Enthalpies -646.208634 Eh
Sum of electronic and thermal Free Energies -646.273196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9945 1.2055 1.2359 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5895 -97.1410 -101.6154 0.0518 6.8191 -0.6508

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