GENERAL INFO

Title: 000121643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 3
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: -347.516870077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0375 2.0454 0.3404 2.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9816 -86.2626 -95.4128 1.1072 0.1274 2.5478

JOB |

Energies

Energy Value Units
SCF Done: -347.516892034 Eh
Zero-point correction 0.100534 Eh
Thermal correction to Energy 0.111908 Eh
Thermal correction to Enthalpy 0.112852 Eh
Thermal correction to Gibbs Free Energy 0.059863 Eh
Sum of electronic and zero-point Energies -347.416359 Eh
Sum of electronic and thermal Energies -347.404984 Eh
Sum of electronic and thermal Enthalpies -347.404040 Eh
Sum of electronic and thermal Free Energies -347.457029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3345 2.5816 -0.0742 2.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8287 -80.3853 -96.0274 3.3957 -0.4019 0.6466

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