GENERAL INFO

Title: 000106662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Br 1 N 6 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: -1606.28974426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6875 0.4023 2.6539 11.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3199 -196.9817 -220.7727 25.3212 -6.5822 8.0612

JOB |

Energies

Energy Value Units
SCF Done: -1606.28979833 Eh
Zero-point correction 0.446874 Eh
Thermal correction to Energy 0.482535 Eh
Thermal correction to Enthalpy 0.483480 Eh
Thermal correction to Gibbs Free Energy 0.372300 Eh
Sum of electronic and zero-point Energies -1605.842924 Eh
Sum of electronic and thermal Energies -1605.807263 Eh
Sum of electronic and thermal Enthalpies -1605.806319 Eh
Sum of electronic and thermal Free Energies -1605.917498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6043 1.4957 -2.6291 11.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1757 -214.2044 -205.1950 -26.9121 -8.7576 14.6959

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