GENERAL INFO

Title: 000292647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN2O4
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: -771.033449946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6839 -1.6511 -0.0561 1.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1309 -85.0546 -108.0483 1.7951 -0.2123 -1.4227

JOB |

Energies

Energy Value Units
SCF Done: -771.033468507 Eh
Zero-point correction 0.172043 Eh
Thermal correction to Energy 0.188867 Eh
Thermal correction to Enthalpy 0.189812 Eh
Thermal correction to Gibbs Free Energy 0.125256 Eh
Sum of electronic and zero-point Energies -770.861426 Eh
Sum of electronic and thermal Energies -770.844601 Eh
Sum of electronic and thermal Enthalpies -770.843657 Eh
Sum of electronic and thermal Free Energies -770.908212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2764 1.2521 0.0078 1.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4230 -89.8259 -107.8805 -15.6512 -0.8934 2.2543

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