GENERAL INFO

Title: 000293054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrN2O3
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: -774.512645118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5777 1.7235 -1.2180 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5688 -111.6423 -117.6925 -9.5921 -20.2193 -8.1652

JOB |

Energies

Energy Value Units
SCF Done: -774.512591997 Eh
Zero-point correction 0.227355 Eh
Thermal correction to Energy 0.244640 Eh
Thermal correction to Enthalpy 0.245584 Eh
Thermal correction to Gibbs Free Energy 0.178557 Eh
Sum of electronic and zero-point Energies -774.285237 Eh
Sum of electronic and thermal Energies -774.267952 Eh
Sum of electronic and thermal Enthalpies -774.267008 Eh
Sum of electronic and thermal Free Energies -774.334035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8152 1.0050 1.7648 2.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3850 -116.3897 -108.4735 22.5004 -0.7135 3.0529

Report data Creative Commons License
This HTML file Creative Commons License