GENERAL INFO

Title: 000224992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8Br3O4P
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: -838.818592910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2250 1.3523 -1.9658 4.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3630 -102.8305 -108.7325 0.6600 -5.0853 5.3266

JOB |

Energies

Energy Value Units
SCF Done: -838.818681439 Eh
Zero-point correction 0.125201 Eh
Thermal correction to Energy 0.142400 Eh
Thermal correction to Enthalpy 0.143344 Eh
Thermal correction to Gibbs Free Energy 0.076806 Eh
Sum of electronic and zero-point Energies -838.693480 Eh
Sum of electronic and thermal Energies -838.676282 Eh
Sum of electronic and thermal Enthalpies -838.675338 Eh
Sum of electronic and thermal Free Energies -838.741876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2334 0.2296 2.3623 4.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2550 -101.1767 -112.8213 2.3908 -4.9419 3.2047

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