GENERAL INFO

Title: 000287330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O2
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: -658.960690545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7457 2.9468 -1.3201 4.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2401 -102.0024 -93.3847 1.0828 -16.1879 -3.2534

JOB |

Energies

Energy Value Units
SCF Done: -658.960736637 Eh
Zero-point correction 0.175207 Eh
Thermal correction to Energy 0.188562 Eh
Thermal correction to Enthalpy 0.189506 Eh
Thermal correction to Gibbs Free Energy 0.131653 Eh
Sum of electronic and zero-point Energies -658.785530 Eh
Sum of electronic and thermal Energies -658.772175 Eh
Sum of electronic and thermal Enthalpies -658.771230 Eh
Sum of electronic and thermal Free Energies -658.829084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9073 -1.9027 2.3610 4.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5287 -100.6097 -89.8252 9.2231 12.9486 0.8517

Report data Creative Commons License
This HTML file Creative Commons License