GENERAL INFO

Title: 000060390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 Br 2 N 3 O 3
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: -1380.20276511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8447 4.1867 1.0456 4.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3421 -175.0529 -215.0538 -4.5825 -4.3287 2.5596

JOB |

Energies

Energy Value Units
SCF Done: -1380.20259642 Eh
Zero-point correction 0.404726 Eh
Thermal correction to Energy 0.434834 Eh
Thermal correction to Enthalpy 0.435778 Eh
Thermal correction to Gibbs Free Energy 0.337069 Eh
Sum of electronic and zero-point Energies -1379.797870 Eh
Sum of electronic and thermal Energies -1379.767762 Eh
Sum of electronic and thermal Enthalpies -1379.766818 Eh
Sum of electronic and thermal Free Energies -1379.865527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0422 3.9969 -1.8329 4.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6809 -175.5680 -211.0079 -7.0647 -0.8880 -10.9893

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