GENERAL INFO

Title: 000281694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Br3O
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: -384.617105973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9195 2.3986 -0.0004 3.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9054 -83.2435 -94.5573 -9.0492 0.0021 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -384.617029915 Eh
Zero-point correction 0.099708 Eh
Thermal correction to Energy 0.111392 Eh
Thermal correction to Enthalpy 0.112336 Eh
Thermal correction to Gibbs Free Energy 0.058762 Eh
Sum of electronic and zero-point Energies -384.517322 Eh
Sum of electronic and thermal Energies -384.505638 Eh
Sum of electronic and thermal Enthalpies -384.504694 Eh
Sum of electronic and thermal Free Energies -384.558268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 2.9440 0.0004 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0724 -75.5045 -94.5570 5.4091 0.0012 0.0010

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