GENERAL INFO

Title: 000157394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Br 2 N 10 O 2
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: -1575.49221602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4920 -3.6754 4.1134 6.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3842 -261.0175 -215.6664 5.1229 21.6829 8.2822

JOB |

Energies

Energy Value Units
SCF Done: -1575.49222754 Eh
Zero-point correction 0.456871 Eh
Thermal correction to Energy 0.492041 Eh
Thermal correction to Enthalpy 0.492985 Eh
Thermal correction to Gibbs Free Energy 0.380050 Eh
Sum of electronic and zero-point Energies -1575.035356 Eh
Sum of electronic and thermal Energies -1575.000187 Eh
Sum of electronic and thermal Enthalpies -1574.999243 Eh
Sum of electronic and thermal Free Energies -1575.112178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4055 3.5387 4.3013 6.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1049 -259.2204 -218.1732 6.6897 -22.0959 -9.8692

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