GENERAL INFO

Title: 000164038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Br 4 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: -1601.03121842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8706 -2.5529 2.9462 6.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.4261 -273.6056 -245.3928 27.9113 6.5092 15.2780

JOB |

Energies

Energy Value Units
SCF Done: -1601.03120496 Eh
Zero-point correction 0.436534 Eh
Thermal correction to Energy 0.474405 Eh
Thermal correction to Enthalpy 0.475349 Eh
Thermal correction to Gibbs Free Energy 0.356125 Eh
Sum of electronic and zero-point Energies -1600.594671 Eh
Sum of electronic and thermal Energies -1600.556800 Eh
Sum of electronic and thermal Enthalpies -1600.555856 Eh
Sum of electronic and thermal Free Energies -1600.675080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8976 -1.7714 3.4336 6.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.3468 -279.4756 -249.2685 27.8812 8.7589 17.8142

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