GENERAL INFO

Title: 000253049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Br2N2O
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: -446.793474556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7267 3.6944 -1.1244 4.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4504 -93.6696 -85.0963 -6.1981 5.4096 -0.0381

JOB |

Energies

Energy Value Units
SCF Done: -446.793455203 Eh
Zero-point correction 0.181698 Eh
Thermal correction to Energy 0.195858 Eh
Thermal correction to Enthalpy 0.196802 Eh
Thermal correction to Gibbs Free Energy 0.136680 Eh
Sum of electronic and zero-point Energies -446.611757 Eh
Sum of electronic and thermal Energies -446.597597 Eh
Sum of electronic and thermal Enthalpies -446.596653 Eh
Sum of electronic and thermal Free Energies -446.656776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8850 3.4012 -1.6654 4.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7809 -94.7555 -84.6863 -7.7945 7.8210 1.5644

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