GENERAL INFO

Title: 000093667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Br 1 N 6 O 8
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: -1754.13808873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5424 2.5865 -2.4648 10.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4286 -218.6396 -202.0169 7.4138 9.4823 21.5699

JOB |

Energies

Energy Value Units
SCF Done: -1754.13806464 Eh
Zero-point correction 0.409077 Eh
Thermal correction to Energy 0.445761 Eh
Thermal correction to Enthalpy 0.446705 Eh
Thermal correction to Gibbs Free Energy 0.333764 Eh
Sum of electronic and zero-point Energies -1753.728988 Eh
Sum of electronic and thermal Energies -1753.692303 Eh
Sum of electronic and thermal Enthalpies -1753.691359 Eh
Sum of electronic and thermal Free Energies -1753.804301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5493 1.3612 -3.2839 10.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.4466 -198.3953 -224.5019 14.8483 5.2719 19.7237

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