GENERAL INFO

Title: 000239981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO3
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: -797.814608256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6229 2.8446 -2.3622 5.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3743 -113.9751 -111.2398 6.6211 1.9988 -9.4646

JOB |

Energies

Energy Value Units
SCF Done: -797.814596870 Eh
Zero-point correction 0.268513 Eh
Thermal correction to Energy 0.287236 Eh
Thermal correction to Enthalpy 0.288180 Eh
Thermal correction to Gibbs Free Energy 0.217997 Eh
Sum of electronic and zero-point Energies -797.546084 Eh
Sum of electronic and thermal Energies -797.527361 Eh
Sum of electronic and thermal Enthalpies -797.526417 Eh
Sum of electronic and thermal Free Energies -797.596600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9650 2.9714 -1.4979 5.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8065 -105.7961 -117.3962 2.0139 5.3674 -7.3279

Report data Creative Commons License
This HTML file Creative Commons License