GENERAL INFO

Title: 000269191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br2NO3
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: -845.078096776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6343 -1.2092 0.0045 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2592 -125.7854 -138.1748 -10.4013 0.5835 -0.5716

JOB |

Energies

Energy Value Units
SCF Done: -845.078133767 Eh
Zero-point correction 0.198427 Eh
Thermal correction to Energy 0.216300 Eh
Thermal correction to Enthalpy 0.217244 Eh
Thermal correction to Gibbs Free Energy 0.148276 Eh
Sum of electronic and zero-point Energies -844.879707 Eh
Sum of electronic and thermal Energies -844.861834 Eh
Sum of electronic and thermal Enthalpies -844.860889 Eh
Sum of electronic and thermal Free Energies -844.929857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8510 -1.0678 0.0108 1.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6746 -122.8185 -138.2056 9.1506 0.0452 -0.0254

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