GENERAL INFO

Title: 000240534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNO2
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: -721.485805350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9896 0.8820 -1.7881 5.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6748 -119.0635 -108.2849 2.3115 0.9912 -2.0680

JOB |

Energies

Energy Value Units
SCF Done: -721.485785044 Eh
Zero-point correction 0.243184 Eh
Thermal correction to Energy 0.259626 Eh
Thermal correction to Enthalpy 0.260570 Eh
Thermal correction to Gibbs Free Energy 0.195612 Eh
Sum of electronic and zero-point Energies -721.242601 Eh
Sum of electronic and thermal Energies -721.226159 Eh
Sum of electronic and thermal Enthalpies -721.225215 Eh
Sum of electronic and thermal Free Energies -721.290173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0185 -0.7549 1.7649 5.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1473 -118.8411 -108.3005 -1.2255 -3.5043 -2.1934

Report data Creative Commons License
This HTML file Creative Commons License