GENERAL INFO

Title: 000050257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Br 1 N 7 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: -1657.90443382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0960 3.1810 -0.3981 6.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.8230 -197.6819 -222.6753 -37.6842 25.2891 3.7942

JOB |

Energies

Energy Value Units
SCF Done: -1657.90445915 Eh
Zero-point correction 0.394292 Eh
Thermal correction to Energy 0.428679 Eh
Thermal correction to Enthalpy 0.429623 Eh
Thermal correction to Gibbs Free Energy 0.321862 Eh
Sum of electronic and zero-point Energies -1657.510167 Eh
Sum of electronic and thermal Energies -1657.475781 Eh
Sum of electronic and thermal Enthalpies -1657.474836 Eh
Sum of electronic and thermal Free Energies -1657.582597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0522 2.5097 -2.1234 6.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.3584 -213.1398 -208.1558 48.3064 -1.3469 -15.3179

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