GENERAL INFO

Title: 000248115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN6O2
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: -1032.34136567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8026 -0.9781 0.0009 4.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7487 -135.4108 -145.9534 -7.5962 0.0041 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1032.34139782 Eh
Zero-point correction 0.262744 Eh
Thermal correction to Energy 0.284033 Eh
Thermal correction to Enthalpy 0.284977 Eh
Thermal correction to Gibbs Free Energy 0.209481 Eh
Sum of electronic and zero-point Energies -1032.078654 Eh
Sum of electronic and thermal Energies -1032.057365 Eh
Sum of electronic and thermal Enthalpies -1032.056421 Eh
Sum of electronic and thermal Free Energies -1032.131917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8792 -0.4683 -0.0009 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8285 -134.3053 -145.9546 7.1874 0.0051 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License