GENERAL INFO

Title: 000079243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -414.142974345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3253 -1.6999 0.0000 2.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3371 -67.1431 -76.9640 -7.5487 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -414.143042033 Eh
Zero-point correction 0.122869 Eh
Thermal correction to Energy 0.131212 Eh
Thermal correction to Enthalpy 0.132156 Eh
Thermal correction to Gibbs Free Energy 0.088249 Eh
Sum of electronic and zero-point Energies -414.020173 Eh
Sum of electronic and thermal Energies -414.011830 Eh
Sum of electronic and thermal Enthalpies -414.010886 Eh
Sum of electronic and thermal Free Energies -414.054793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1433 -1.8276 0.0000 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3492 -65.9937 -76.9645 -8.9458 0.0001 -0.0001

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