GENERAL INFO

Title: 000189257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -645.279345441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8188 3.9809 2.3414 4.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6910 -100.3304 -98.3531 -5.3372 2.3687 1.6621

JOB |

Energies

Energy Value Units
SCF Done: -645.279393716 Eh
Zero-point correction 0.227058 Eh
Thermal correction to Energy 0.243154 Eh
Thermal correction to Enthalpy 0.244098 Eh
Thermal correction to Gibbs Free Energy 0.182430 Eh
Sum of electronic and zero-point Energies -645.052336 Eh
Sum of electronic and thermal Energies -645.036240 Eh
Sum of electronic and thermal Enthalpies -645.035295 Eh
Sum of electronic and thermal Free Energies -645.096964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8451 3.6319 1.8305 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1507 -94.8932 -98.9798 -2.5967 4.4648 1.7370

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