GENERAL INFO

Title: 000170545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 1 N 6 O 5
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: -1529.97285436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2071 2.9479 -0.3985 10.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8748 -200.2822 -191.6868 -10.1467 1.9647 -11.4188

JOB |

Energies

Energy Value Units
SCF Done: -1529.97280501 Eh
Zero-point correction 0.421611 Eh
Thermal correction to Energy 0.455666 Eh
Thermal correction to Enthalpy 0.456610 Eh
Thermal correction to Gibbs Free Energy 0.348775 Eh
Sum of electronic and zero-point Energies -1529.551194 Eh
Sum of electronic and thermal Energies -1529.517139 Eh
Sum of electronic and thermal Enthalpies -1529.516195 Eh
Sum of electronic and thermal Free Energies -1529.624031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0609 3.4407 0.1198 10.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0140 -196.3564 -196.9978 -5.3488 -1.4860 -12.3028

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