GENERAL INFO

Title: 000172817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1755.39634570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2901 5.8121 2.0474 11.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9992 -212.1054 -218.5776 24.4635 2.2955 -1.3453

JOB |

Energies

Energy Value Units
SCF Done: -1755.39633281 Eh
Zero-point correction 0.432599 Eh
Thermal correction to Energy 0.468829 Eh
Thermal correction to Enthalpy 0.469773 Eh
Thermal correction to Gibbs Free Energy 0.359287 Eh
Sum of electronic and zero-point Energies -1754.963734 Eh
Sum of electronic and thermal Energies -1754.927504 Eh
Sum of electronic and thermal Enthalpies -1754.926560 Eh
Sum of electronic and thermal Free Energies -1755.037046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1761 7.7167 0.2648 11.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8172 -212.6688 -216.8953 -16.1611 -7.2093 3.4983

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