GENERAL INFO

Title: 000278854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Br3O2
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: -424.113257453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6894 -0.7128 0.0114 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4493 -97.6810 -91.1245 0.2178 0.0060 -0.0252

JOB |

Energies

Energy Value Units
SCF Done: -424.113319312 Eh
Zero-point correction 0.139243 Eh
Thermal correction to Energy 0.153779 Eh
Thermal correction to Enthalpy 0.154723 Eh
Thermal correction to Gibbs Free Energy 0.094715 Eh
Sum of electronic and zero-point Energies -423.974076 Eh
Sum of electronic and thermal Energies -423.959540 Eh
Sum of electronic and thermal Enthalpies -423.958596 Eh
Sum of electronic and thermal Free Energies -424.018605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6777 0.0974 -0.7639 3.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7899 -91.2335 -97.9564 0.0381 -0.3375 0.8695

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