GENERAL INFO

Title: 000224853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrN2O2
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: -507.973571617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6025 1.1688 0.3438 1.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7814 -82.0067 -74.5076 -9.1878 -13.5112 -1.6060

JOB |

Energies

Energy Value Units
SCF Done: -507.973524642 Eh
Zero-point correction 0.176208 Eh
Thermal correction to Energy 0.187652 Eh
Thermal correction to Enthalpy 0.188596 Eh
Thermal correction to Gibbs Free Energy 0.137499 Eh
Sum of electronic and zero-point Energies -507.797316 Eh
Sum of electronic and thermal Energies -507.785873 Eh
Sum of electronic and thermal Enthalpies -507.784928 Eh
Sum of electronic and thermal Free Energies -507.836026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0089 -0.9086 0.0454 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5332 -70.7932 -75.7466 18.4694 7.6303 3.1539

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