GENERAL INFO

Title: 000242066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9BrN2O2
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: -506.798047754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4137 2.0627 1.6466 5.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2775 -85.6985 -75.3246 6.3172 0.0043 2.7033

JOB |

Energies

Energy Value Units
SCF Done: -506.798056973 Eh
Zero-point correction 0.152260 Eh
Thermal correction to Energy 0.163410 Eh
Thermal correction to Enthalpy 0.164354 Eh
Thermal correction to Gibbs Free Energy 0.114925 Eh
Sum of electronic and zero-point Energies -506.645797 Eh
Sum of electronic and thermal Energies -506.634647 Eh
Sum of electronic and thermal Enthalpies -506.633703 Eh
Sum of electronic and thermal Free Energies -506.683132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2777 4.9991 1.1749 5.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3433 -70.7833 -81.5658 -1.9241 -7.5180 2.6080

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