GENERAL INFO

Title: 000257178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161999
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: -777.017886986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9368 -1.2989 -0.5200 2.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8307 -128.3800 -120.0177 -1.9403 1.5090 -1.2068

JOB |

Energies

Energy Value Units
SCF Done: -777.017860864 Eh
Zero-point correction 0.273460 Eh
Thermal correction to Energy 0.292265 Eh
Thermal correction to Enthalpy 0.293209 Eh
Thermal correction to Gibbs Free Energy 0.222518 Eh
Sum of electronic and zero-point Energies -776.744401 Eh
Sum of electronic and thermal Energies -776.725596 Eh
Sum of electronic and thermal Enthalpies -776.724652 Eh
Sum of electronic and thermal Free Energies -776.795343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2628 -0.6585 -0.3933 2.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3290 -117.6644 -119.8460 -7.2488 -1.1413 1.4561

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