GENERAL INFO

Title: 000148682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -684.568907967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9457 -1.8396 2.7848 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1232 -106.8458 -107.0357 9.8178 7.4714 -0.7874

JOB |

Energies

Energy Value Units
SCF Done: -684.568883363 Eh
Zero-point correction 0.257270 Eh
Thermal correction to Energy 0.273797 Eh
Thermal correction to Enthalpy 0.274742 Eh
Thermal correction to Gibbs Free Energy 0.209578 Eh
Sum of electronic and zero-point Energies -684.311614 Eh
Sum of electronic and thermal Energies -684.295086 Eh
Sum of electronic and thermal Enthalpies -684.294142 Eh
Sum of electronic and thermal Free Energies -684.359306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9762 -1.4469 2.9881 3.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2016 -105.4785 -105.7128 12.6489 2.6194 1.0448

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