GENERAL INFO

Title: 000263598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN2O3
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: -696.007117761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1256 3.5181 0.0015 5.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1623 -92.0192 -96.7575 -1.6707 0.0064 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -696.007113270 Eh
Zero-point correction 0.172475 Eh
Thermal correction to Energy 0.185993 Eh
Thermal correction to Enthalpy 0.186937 Eh
Thermal correction to Gibbs Free Energy 0.128941 Eh
Sum of electronic and zero-point Energies -695.834639 Eh
Sum of electronic and thermal Energies -695.821120 Eh
Sum of electronic and thermal Enthalpies -695.820176 Eh
Sum of electronic and thermal Free Energies -695.878172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2188 -3.4055 -0.0011 5.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0311 -92.4052 -96.7572 1.9547 0.0007 0.0083

Report data Creative Commons License
This HTML file Creative Commons License