GENERAL INFO

Title: 000215432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Br2N2O3
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: -981.166814412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9716 1.3653 0.9290 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1265 -154.1358 -151.3876 11.0809 -7.1308 9.1269

JOB |

Energies

Energy Value Units
SCF Done: -981.166765446 Eh
Zero-point correction 0.313758 Eh
Thermal correction to Energy 0.337343 Eh
Thermal correction to Enthalpy 0.338287 Eh
Thermal correction to Gibbs Free Energy 0.257578 Eh
Sum of electronic and zero-point Energies -980.853007 Eh
Sum of electronic and thermal Energies -980.829423 Eh
Sum of electronic and thermal Enthalpies -980.828478 Eh
Sum of electronic and thermal Free Energies -980.909187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9604 -1.5193 0.6608 1.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4169 -151.8051 -155.4786 10.0778 8.6548 -8.5700

Report data Creative Commons License
This HTML file Creative Commons License