GENERAL INFO

Title: 000263893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNO6
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: -1022.07775156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2254 3.7854 -0.3136 3.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9398 -138.1617 -137.3946 -0.7390 4.7551 10.2563

JOB |

Energies

Energy Value Units
SCF Done: -1022.07772957 Eh
Zero-point correction 0.261239 Eh
Thermal correction to Energy 0.280529 Eh
Thermal correction to Enthalpy 0.281473 Eh
Thermal correction to Gibbs Free Energy 0.210941 Eh
Sum of electronic and zero-point Energies -1021.816490 Eh
Sum of electronic and thermal Energies -1021.797201 Eh
Sum of electronic and thermal Enthalpies -1021.796256 Eh
Sum of electronic and thermal Free Energies -1021.866789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6676 3.0044 2.2364 3.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2104 -125.4061 -146.3060 -4.4415 5.6708 -5.3029

Report data Creative Commons License
This HTML file Creative Commons License