GENERAL INFO

Title: 000252824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9BrN2O
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: -469.605923447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4747 -3.1653 0.3167 4.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8959 -75.3010 -74.6375 -9.3029 1.4063 -0.1216

JOB |

Energies

Energy Value Units
SCF Done: -469.605940312 Eh
Zero-point correction 0.150137 Eh
Thermal correction to Energy 0.161432 Eh
Thermal correction to Enthalpy 0.162376 Eh
Thermal correction to Gibbs Free Energy 0.111581 Eh
Sum of electronic and zero-point Energies -469.455803 Eh
Sum of electronic and thermal Energies -469.444509 Eh
Sum of electronic and thermal Enthalpies -469.443564 Eh
Sum of electronic and thermal Free Energies -469.494359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6683 2.9259 0.7488 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8403 -73.3805 -74.6861 -6.1414 -1.8146 0.1702

Report data Creative Commons License
This HTML file Creative Commons License