GENERAL INFO

Title: 000231568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br3O3
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: -651.445511252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9384 -4.3851 -0.7924 5.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6122 -119.4080 -123.0543 -1.6185 -4.3180 -0.7431

JOB |

Energies

Energy Value Units
SCF Done: -651.445513451 Eh
Zero-point correction 0.170294 Eh
Thermal correction to Energy 0.186002 Eh
Thermal correction to Enthalpy 0.186946 Eh
Thermal correction to Gibbs Free Energy 0.121482 Eh
Sum of electronic and zero-point Energies -651.275219 Eh
Sum of electronic and thermal Energies -651.259512 Eh
Sum of electronic and thermal Enthalpies -651.258568 Eh
Sum of electronic and thermal Free Energies -651.324031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5187 -4.6531 -0.7025 5.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4835 -114.7304 -122.6174 5.6070 -2.9539 -0.4374

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