GENERAL INFO

Title: 000025776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 3 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: -422.686849299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5673 1.8223 -0.9603 3.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3072 -93.9763 -98.8170 -5.3659 2.4481 -1.2051

JOB |

Energies

Energy Value Units
SCF Done: -422.686861924 Eh
Zero-point correction 0.105706 Eh
Thermal correction to Energy 0.117803 Eh
Thermal correction to Enthalpy 0.118747 Eh
Thermal correction to Gibbs Free Energy 0.062417 Eh
Sum of electronic and zero-point Energies -422.581156 Eh
Sum of electronic and thermal Energies -422.569059 Eh
Sum of electronic and thermal Enthalpies -422.568115 Eh
Sum of electronic and thermal Free Energies -422.624445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5070 0.8655 -1.9500 3.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9309 -97.2104 -97.0195 -3.2314 5.0769 -1.9405

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