GENERAL INFO

Title: 000295920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16BrN3O3
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: -983.286278910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 0.7062 0.0560 1.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8948 -145.0814 -140.3722 -15.4801 1.0869 -0.7891

JOB |

Energies

Energy Value Units
SCF Done: -983.286304436 Eh
Zero-point correction 0.289411 Eh
Thermal correction to Energy 0.310954 Eh
Thermal correction to Enthalpy 0.311898 Eh
Thermal correction to Gibbs Free Energy 0.235749 Eh
Sum of electronic and zero-point Energies -982.996894 Eh
Sum of electronic and thermal Energies -982.975351 Eh
Sum of electronic and thermal Enthalpies -982.974407 Eh
Sum of electronic and thermal Free Energies -983.050555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6246 -0.9475 0.0066 1.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4902 -151.3694 -140.3959 -0.5320 -0.0013 0.0984

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