GENERAL INFO

Title: 000257177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17BrN2O3
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: -777.017693877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0950 -1.2015 -0.4604 2.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6541 -128.1668 -119.9637 -3.3198 0.4025 -1.5786

JOB |

Energies

Energy Value Units
SCF Done: -777.017705644 Eh
Zero-point correction 0.274132 Eh
Thermal correction to Energy 0.292839 Eh
Thermal correction to Enthalpy 0.293783 Eh
Thermal correction to Gibbs Free Energy 0.223659 Eh
Sum of electronic and zero-point Energies -776.743573 Eh
Sum of electronic and thermal Energies -776.724867 Eh
Sum of electronic and thermal Enthalpies -776.723923 Eh
Sum of electronic and thermal Free Energies -776.794046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4227 -0.3128 -0.2822 2.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5496 -119.8723 -119.7466 -7.3090 -0.3715 0.7474

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