GENERAL INFO

Title: 000021412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 N 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: -223.843738993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3767 3.4955 0.8622 3.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6084 -45.5705 -44.1520 -4.5525 -0.1076 -0.2945

JOB |

Energies

Energy Value Units
SCF Done: -223.843756381 Eh
Zero-point correction 0.091951 Eh
Thermal correction to Energy 0.099015 Eh
Thermal correction to Enthalpy 0.099959 Eh
Thermal correction to Gibbs Free Energy 0.058807 Eh
Sum of electronic and zero-point Energies -223.751805 Eh
Sum of electronic and thermal Energies -223.744741 Eh
Sum of electronic and thermal Enthalpies -223.743797 Eh
Sum of electronic and thermal Free Energies -223.784949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1011 3.5133 0.8647 3.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9297 -46.7567 -44.1554 -10.8208 -1.7047 -0.4566

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