GENERAL INFO

Title: 000268318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9BrN2
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: -356.511739723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3517 -10.7807 -0.1971 11.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8974 -99.4020 -68.1444 13.3129 3.8550 2.6469

JOB |

Energies

Energy Value Units
SCF Done: -356.511726347 Eh
Zero-point correction 0.143601 Eh
Thermal correction to Energy 0.152886 Eh
Thermal correction to Enthalpy 0.153830 Eh
Thermal correction to Gibbs Free Energy 0.107677 Eh
Sum of electronic and zero-point Energies -356.368125 Eh
Sum of electronic and thermal Energies -356.358841 Eh
Sum of electronic and thermal Enthalpies -356.357896 Eh
Sum of electronic and thermal Free Energies -356.404049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0144 -0.6855 0.0033 11.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5482 -49.2323 -69.1951 0.9070 0.0501 0.0175

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