GENERAL INFO

Title: 000116242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Br 1 N 2 O 1
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: -508.901154568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0745 -3.6148 -0.6939 4.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6115 -83.1828 -82.8787 -12.7064 1.9818 2.1109

JOB |

Energies

Energy Value Units
SCF Done: -508.901152237 Eh
Zero-point correction 0.182032 Eh
Thermal correction to Energy 0.194492 Eh
Thermal correction to Enthalpy 0.195436 Eh
Thermal correction to Gibbs Free Energy 0.139295 Eh
Sum of electronic and zero-point Energies -508.719120 Eh
Sum of electronic and thermal Energies -508.706661 Eh
Sum of electronic and thermal Enthalpies -508.705716 Eh
Sum of electronic and thermal Free Energies -508.761857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 -3.9585 0.8834 4.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4759 -79.0885 -82.7283 18.3625 0.8220 -1.3414

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