GENERAL INFO

Title: 000053596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 N 2 O 6
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: -999.988426165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6298 -0.4412 -0.4459 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1603 -125.9786 -126.6513 8.3995 -1.5459 8.6499

JOB |

Energies

Energy Value Units
SCF Done: -999.988496954 Eh
Zero-point correction 0.241870 Eh
Thermal correction to Energy 0.261286 Eh
Thermal correction to Enthalpy 0.262231 Eh
Thermal correction to Gibbs Free Energy 0.192765 Eh
Sum of electronic and zero-point Energies -999.746627 Eh
Sum of electronic and thermal Energies -999.727211 Eh
Sum of electronic and thermal Enthalpies -999.726266 Eh
Sum of electronic and thermal Free Energies -999.795732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7100 -2.4289 0.5687 3.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0462 -131.8387 -121.5269 6.0564 -3.2513 -5.9655

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