GENERAL INFO

Title: 000209375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Br 2 N 10
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: -1349.10569792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 1.0278 1.2779 1.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.3037 -176.2778 -209.3348 -0.5334 -11.8770 -0.4744

JOB |

Energies

Energy Value Units
SCF Done: -1349.10572670 Eh
Zero-point correction 0.434226 Eh
Thermal correction to Energy 0.465466 Eh
Thermal correction to Enthalpy 0.466410 Eh
Thermal correction to Gibbs Free Energy 0.365056 Eh
Sum of electronic and zero-point Energies -1348.671501 Eh
Sum of electronic and thermal Energies -1348.640261 Eh
Sum of electronic and thermal Enthalpies -1348.639317 Eh
Sum of electronic and thermal Free Energies -1348.740670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0559 1.1674 1.1497 1.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.0926 -176.4041 -207.6681 -0.9405 -6.7444 -3.7268

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