GENERAL INFO

Title: 000108741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 2 N 4 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: -1469.30866761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5561 -0.1570 -0.2721 12.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4445 -198.7188 -202.4924 3.5863 2.5682 -2.8310

JOB |

Energies

Energy Value Units
SCF Done: -1469.30866803 Eh
Zero-point correction 0.377873 Eh
Thermal correction to Energy 0.410356 Eh
Thermal correction to Enthalpy 0.411300 Eh
Thermal correction to Gibbs Free Energy 0.305432 Eh
Sum of electronic and zero-point Energies -1468.930795 Eh
Sum of electronic and thermal Energies -1468.898312 Eh
Sum of electronic and thermal Enthalpies -1468.897368 Eh
Sum of electronic and thermal Free Energies -1469.003236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5581 0.0471 -0.2029 12.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7696 -198.6729 -202.4562 2.9383 -2.0114 2.8006

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