GENERAL INFO

Title: 000231564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16BrNO2
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: -760.732766917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8056 1.5873 -1.5935 4.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8671 -130.8854 -116.3790 -20.2923 1.6887 0.5398

JOB |

Energies

Energy Value Units
SCF Done: -760.732742177 Eh
Zero-point correction 0.271484 Eh
Thermal correction to Energy 0.289072 Eh
Thermal correction to Enthalpy 0.290016 Eh
Thermal correction to Gibbs Free Energy 0.222744 Eh
Sum of electronic and zero-point Energies -760.461258 Eh
Sum of electronic and thermal Energies -760.443670 Eh
Sum of electronic and thermal Enthalpies -760.442726 Eh
Sum of electronic and thermal Free Energies -760.509998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1110 0.6851 1.4741 4.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2592 -120.2806 -116.1395 22.4604 0.0798 0.9287

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