GENERAL INFO

Title: 000284678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrN3O2
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: -831.895679216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7372 3.0758 -1.3836 11.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1540 -125.6382 -121.3575 -5.9051 -12.2791 -2.6357

JOB |

Energies

Energy Value Units
SCF Done: -831.895679974 Eh
Zero-point correction 0.275872 Eh
Thermal correction to Energy 0.293761 Eh
Thermal correction to Enthalpy 0.294706 Eh
Thermal correction to Gibbs Free Energy 0.226604 Eh
Sum of electronic and zero-point Energies -831.619808 Eh
Sum of electronic and thermal Energies -831.601919 Eh
Sum of electronic and thermal Enthalpies -831.600974 Eh
Sum of electronic and thermal Free Energies -831.669076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8543 -1.9941 2.2076 11.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9751 -121.8416 -119.8219 17.1473 2.0442 2.0157

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