GENERAL INFO

Title: 000235991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136775
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: -771.130355103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 0.4676 1.8253 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6793 -123.0727 -101.1880 -0.2482 -7.6290 -0.2695

JOB |

Energies

Energy Value Units
SCF Done: -771.130384561 Eh
Zero-point correction 0.173752 Eh
Thermal correction to Energy 0.189152 Eh
Thermal correction to Enthalpy 0.190096 Eh
Thermal correction to Gibbs Free Energy 0.128916 Eh
Sum of electronic and zero-point Energies -770.956633 Eh
Sum of electronic and thermal Energies -770.941233 Eh
Sum of electronic and thermal Enthalpies -770.940289 Eh
Sum of electronic and thermal Free Energies -771.001469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 -0.2539 1.8335 1.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9847 -117.5302 -101.2452 14.1844 5.6112 4.1685

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