GENERAL INFO

Title: 000069093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 3 N 1 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: -477.990602274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9798 1.5236 -3.1907 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0824 -101.1945 -108.2183 3.4458 -8.4346 0.7248

JOB |

Energies

Energy Value Units
SCF Done: -477.990603511 Eh
Zero-point correction 0.120994 Eh
Thermal correction to Energy 0.135035 Eh
Thermal correction to Enthalpy 0.135979 Eh
Thermal correction to Gibbs Free Energy 0.076117 Eh
Sum of electronic and zero-point Energies -477.869609 Eh
Sum of electronic and thermal Energies -477.855568 Eh
Sum of electronic and thermal Enthalpies -477.854624 Eh
Sum of electronic and thermal Free Energies -477.914487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2035 1.7797 -2.9744 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7036 -100.7881 -110.5896 5.2106 -8.0324 1.4051

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