GENERAL INFO

Title: 000034002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Br 2 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: -1281.52757072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2978 6.6664 -6.1367 11.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6161 -175.6088 -177.0520 12.5517 -8.9250 -0.4687

JOB |

Energies

Energy Value Units
SCF Done: -1281.52760596 Eh
Zero-point correction 0.311774 Eh
Thermal correction to Energy 0.339801 Eh
Thermal correction to Enthalpy 0.340745 Eh
Thermal correction to Gibbs Free Energy 0.250268 Eh
Sum of electronic and zero-point Energies -1281.215831 Eh
Sum of electronic and thermal Energies -1281.187805 Eh
Sum of electronic and thermal Enthalpies -1281.186861 Eh
Sum of electronic and thermal Free Energies -1281.277338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1464 3.8043 2.0850 11.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5824 -167.0185 -173.9053 4.1443 4.6488 6.0439

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